ChemFOnt: Showing chemical card for 1H-2-Benzopyran-7-carboxylic acid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo- (CFc000224272)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:37 UTC

Chemfont ID

CFc000224272

Molecule Identification

Common Name

1H-2-Benzopyran-7-carboxylic acid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-

Definition

5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton. Based on a literature review very few articles have been published on 5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylate	Generator
5-Chloro-8-hydroxy-3,4-dihydro-3-methylisocoumarin-7-carboxylic acid, (R)-isomer	MeSH
Ochratoxin alpha	MeSH
5-Chloro-8-hydroxy-3,4-dihydro-3-methylisocoumarin-7-carboxylic acid	MeSH

Chemical Formula

C₁₁H₉ClO₅

Average Molecular Weight

256.64

Monoisotopic Molecular Weight

256.0138511

IUPAC Name

5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid

Traditional Name

5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1CC2=C(Cl)C=C(C(O)=O)C(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)

InChI Key

OSFWJKYWJMZKSM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

m-Phthalate esters

Alternative Parents

Substituents

Meta-phthalic acid ester
Meta_phthalic_acid
Benzopyran
Isochromane
2-benzopyran
Salicylic acid or derivatives
Hydroxybenzoic acid
Aryl chloride
Aryl halide
Dicarboxylic acid or derivatives
Vinylogous acid
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen 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	0.92 g/L	ALOGPS
logP	2.94	ALOGPS
logP	3.49	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.36	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	59.85 m³·mol⁻¹	ChemAxon
Polarizability	23.44 Å³	ChemAxon
Number of Rings	2	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

HMDB0255886

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

118739

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134725

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1H-2-Benzopyran-7-carboxylic acid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo- (CFc000224272)

MOL for CFc000224272 (1H-2-Benzopyran-7-carboxylic acid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-)

3D MOL for CFc000224272 (1H-2-Benzopyran-7-carboxylic acid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-)

3D SDF for CFc000224272 (1H-2-Benzopyran-7-carboxylic acid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-)

3D-SDF for CFc000224272 (1H-2-Benzopyran-7-carboxylic acid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-)

PDB for CFc000224272 (1H-2-Benzopyran-7-carboxylic acid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-)

3D PDB for CFc000224272 (1H-2-Benzopyran-7-carboxylic acid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-)

SMILES for CFc000224272 (1H-2-Benzopyran-7-carboxylic acid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-)

INCHI for CFc000224272 (1H-2-Benzopyran-7-carboxylic acid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-)

Structure for CFc000224272 (1H-2-Benzopyran-7-carboxylic acid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-)

3D Structure for CFc000224272 (1H-2-Benzopyran-7-carboxylic acid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-)