ChemFOnt: Showing chemical card for (7R)-5-Chloro-3-phenyl-7,8-dihydrofuro[2,3-g][1,2]benzoxazole-7-carboxylic acid (CFc000227266)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:11 UTC

Chemfont ID

CFc000227266

Molecule Identification

Common Name

(7R)-5-Chloro-3-phenyl-7,8-dihydrofuro[2,3-g][1,2]benzoxazole-7-carboxylic acid

Definition

(7R)-5-Chloro-3-phenyl-7,8-dihydrofuro[2,3-g][1,2]benzoxazole-7-carboxylic acid belongs to the class of organic compounds known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom. Based on a literature review very few articles have been published on (7R)-5-Chloro-3-phenyl-7,8-dihydrofuro[2,3-g][1,2]benzoxazole-7-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(7R)-5-Chloro-3-phenyl-7,8-dihydrofuro[2,3-g][1,2]benzoxazole-7-carboxylate	Generator
5-Chloro-7,8-dihydro-3-phenylfuro(2,3-g)1,2-benzisoxazole-7-carboxylic acid	HMDB

Chemical Formula

C₁₆H₁₀ClNO₄

Average Molecular Weight

315.71

Monoisotopic Molecular Weight

315.0298355

IUPAC Name

8-chloro-5-phenyl-3,10-dioxa-4-azatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8-tetraene-11-carboxylic acid

Traditional Name

8-chloro-5-phenyl-3,10-dioxa-4-azatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8-tetraene-11-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CC2=C3ON=C(C3=CC(Cl)=C2O1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H10ClNO4/c17-11-6-9-13(8-4-2-1-3-5-8)18-22-14(9)10-7-12(16(19)20)21-15(10)11/h1-6,12H,7H2,(H,19,20)

InChI Key

RVKIPRIYUGLRFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzisoxazoles

Sub Class

Not Available

Direct Parent

Benzisoxazoles

Alternative Parents

Substituents

Coumaran
Benzisoxazole
Alkyl aryl ether
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
Isoxazole
Oxacycle
Azacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.066 g/L	ALOGPS
logP	3.14	ALOGPS
logP	3.57	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-0.66	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	2	ChemAxon
Refractivity	79 m³·mol⁻¹	ChemAxon
Polarizability	30.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247730

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5293229

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6918012

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (7R)-5-Chloro-3-phenyl-7,8-dihydrofuro[2,3-g][1,2]benzoxazole-7-carboxylic acid (CFc000227266)

MOL for CFc000227266 ((7R)-5-Chloro-3-phenyl-7,8-dihydrofuro[2,3-g][1,2]benzoxazole-7-carboxylic acid)

3D MOL for CFc000227266 ((7R)-5-Chloro-3-phenyl-7,8-dihydrofuro[2,3-g][1,2]benzoxazole-7-carboxylic acid)

3D SDF for CFc000227266 ((7R)-5-Chloro-3-phenyl-7,8-dihydrofuro[2,3-g][1,2]benzoxazole-7-carboxylic acid)

3D-SDF for CFc000227266 ((7R)-5-Chloro-3-phenyl-7,8-dihydrofuro[2,3-g][1,2]benzoxazole-7-carboxylic acid)

PDB for CFc000227266 ((7R)-5-Chloro-3-phenyl-7,8-dihydrofuro[2,3-g][1,2]benzoxazole-7-carboxylic acid)

3D PDB for CFc000227266 ((7R)-5-Chloro-3-phenyl-7,8-dihydrofuro[2,3-g][1,2]benzoxazole-7-carboxylic acid)

SMILES for CFc000227266 ((7R)-5-Chloro-3-phenyl-7,8-dihydrofuro[2,3-g][1,2]benzoxazole-7-carboxylic acid)

INCHI for CFc000227266 ((7R)-5-Chloro-3-phenyl-7,8-dihydrofuro[2,3-g][1,2]benzoxazole-7-carboxylic acid)

Structure for CFc000227266 ((7R)-5-Chloro-3-phenyl-7,8-dihydrofuro[2,3-g][1,2]benzoxazole-7-carboxylic acid)

3D Structure for CFc000227266 ((7R)-5-Chloro-3-phenyl-7,8-dihydrofuro[2,3-g][1,2]benzoxazole-7-carboxylic acid)