ChemFOnt: Showing chemical card for 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid (CFc000125500)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:18 UTC

Chemfont ID

CFc000125500

Molecule Identification

Common Name

3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid

Definition

3-Methylflavone-8-carboxylic acid, also known as 8-carboxy-3-methylflavone, belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Based on a literature review a significant number of articles have been published on 3-Methylflavone-8-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic acid	ChEBI
8-Carboxy-3-methylflavone	ChEBI
3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate	Generator
3-Methylflavone-8-carboxylate	Generator

Chemical Formula

C₁₇H₁₂O₄

Average Molecular Weight

280.279

Monoisotopic Molecular Weight

280.073558866

IUPAC Name

3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid

Traditional Name

8-carboxy-3-methylflavone

CAS Registry Number

Not Available

SMILES

CC1=C(OC2=C(C=CC=C2C(O)=O)C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)

InChI Key

KMMBBZOSQNLLMN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

Flavone
Chromone
Benzopyran
1-benzopyran
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

oxo monocarboxylic acid (CHEBI:61237 )
flavones (CHEBI:61237 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145091)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.064 g/L	ALOGPS
logP	3.25	ALOGPS
logP	3.02	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.58 m³·mol⁻¹	ChemAxon
Polarizability	28.79 Å³	ChemAxon
Number of Rings	3	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

HMDB0145091

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

69462

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77016

PDB ID

Not Available

ChEBI ID

61237

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid (CFc000125500)

MOL for CFc000125500 (3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)

3D MOL for CFc000125500 (3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)

3D SDF for CFc000125500 (3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)

3D-SDF for CFc000125500 (3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)

PDB for CFc000125500 (3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)

3D PDB for CFc000125500 (3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)

SMILES for CFc000125500 (3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)

INCHI for CFc000125500 (3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)

Structure for CFc000125500 (3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)

3D Structure for CFc000125500 (3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)