ChemFOnt: Showing chemical card for 6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000125874)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:52 UTC

Chemfont ID

CFc000125874

Molecule Identification

Common Name

6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on 6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulphonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulphonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator

Chemical Formula

C₃₁H₃₀BrF₃N₄O₁₁S

Average Molecular Weight

803.56

Monoisotopic Molecular Weight

802.076726

IUPAC Name

6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OCCC2=NC(C3CC3)=C(N2CC2=CC3=C(OC(=C3Br)C3=CC=CC=C3NS(=O)(=O)C(F)(F)F)C=C2)C(O)=N)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C31H30BrF3N4O11S/c32-20-16-11-13(5-8-18(16)49-26(20)15-3-1-2-4-17(15)38-51(46,47)31(33,34)35)12-39-19(37-21(14-6-7-14)22(39)28(36)43)9-10-48-30-25(42)23(40)24(41)27(50-30)29(44)45/h1-5,8,11,14,23-25,27,30,38,40-42H,6-7,9-10,12H2,(H2,36,43)(H,44,45)

InChI Key

DHRQWDIOUSGTDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
2-phenylbenzofuran
Phenylbenzofuran
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Sulfanilide
1,2,4,5-tetrasubstituted imidazole
Benzofuran
Imidazolyl carboxylic acid derivative
Beta-hydroxy acid
Aryl bromide
Aryl halide
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Oxane
N-substituted imidazole
Pyran
Benzenoid
Organic sulfonic acid amide
Organosulfonic acid amide
Imidazole
Furan
Aminosulfonyl compound
Organic sulfonic acid or derivatives
Heteroaromatic compound
Organosulfonic acid or derivatives
Azole
Sulfonyl
Trihalomethane
Secondary alcohol
Acetal
Oxacycle
Azacycle
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organohalogen compound
Alkyl halide
Alkyl fluoride
Alcohol
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organobromide
Halomethane
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145465)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.092 g/L	ALOGPS
logP	3.74	ALOGPS
logP	0.63	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.2	ChemAxon
pKa (Strongest Basic)	5.91	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	237.66 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	182.14 m³·mol⁻¹	ChemAxon
Polarizability	71.5 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0145465

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000125874)

MOL for CFc000125874 (6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000125874 (6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000125874 (6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000125874 (6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000125874 (6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000125874 (6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000125874 (6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000125874 (6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000125874 (6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000125874 (6-{2-[1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-5-(C-hydroxycarbonimidoyl)-1H-imidazol-2-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)