ChemFOnt: Showing chemical card for 3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoic acid (CFc000229506)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:16 UTC

Chemfont ID

CFc000229506

Molecule Identification

Common Name

3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoic acid

Definition

MFCD09971006 belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on MFCD09971006.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoate	Generator
3-[2-(2-Chloro-4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)ethenyl]benzoate	Generator

Chemical Formula

C₂₈H₂₂Cl₃NO₄

Average Molecular Weight

542.84

Monoisotopic Molecular Weight

541.0614413

IUPAC Name

3-[2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid

Traditional Name

3-[2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-isopropyl-1,2-oxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(COC2=CC(Cl)=C(C=CC3=CC(=CC=C3)C(O)=O)C=C2)C(=NO1)C1=C(Cl)C=CC=C1Cl

InChI Identifier

InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)

InChI Key

BYTNEISLBIENSA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Benzoic acid
Benzoic acid or derivatives
1,3-dichlorobenzene
Phenol ether
Styrene
Benzoyl
Phenoxy compound
Halobenzene
Chlorobenzene
Alkyl aryl ether
Benzenoid
Aryl chloride
Monocyclic benzene moiety
Aryl halide
Isoxazole
Heteroaromatic compound
Azole
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organochloride
Organohalogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0023 g/L	ALOGPS
logP	7.41	ALOGPS
logP	8.83	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	-0.33	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.56 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.61 m³·mol⁻¹	ChemAxon
Polarizability	55.34 Å³	ChemAxon
Number of Rings	4	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

HMDB0252981

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26513913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44483281

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoic acid (CFc000229506)

MOL for CFc000229506 (3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoic acid)

3D MOL for CFc000229506 (3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoic acid)

3D SDF for CFc000229506 (3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoic acid)

3D-SDF for CFc000229506 (3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoic acid)

PDB for CFc000229506 (3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoic acid)

3D PDB for CFc000229506 (3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoic acid)

SMILES for CFc000229506 (3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoic acid)

INCHI for CFc000229506 (3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoic acid)

Structure for CFc000229506 (3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoic acid)

3D Structure for CFc000229506 (3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoic acid)