ChemFOnt: Showing chemical card for 2-(4-hydroxyphenyl)-3-methyl-4-oxo-4H-chromene-8-carboxylic acid (CFc000125521)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:20 UTC

Chemfont ID

CFc000125521

Molecule Identification

Common Name

2-(4-hydroxyphenyl)-3-methyl-4-oxo-4H-chromene-8-carboxylic acid

Definition

SCHEMBL8875623 belongs to the class of organic compounds known as monohydroxyflavonoids. These are flavonoids that bear one hydroxyl group on the flavonoid skeleton. Based on a literature review a significant number of articles have been published on SCHEMBL8875623.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₁₂O₅

Average Molecular Weight

296.278

Monoisotopic Molecular Weight

296.068473486

IUPAC Name

2-(4-hydroxyphenyl)-3-methyl-4-oxo-4H-chromene-8-carboxylic acid

Traditional Name

2-(4-hydroxyphenyl)-3-methyl-4-oxochromene-8-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H12O5/c1-9-14(19)12-3-2-4-13(17(20)21)16(12)22-15(9)10-5-7-11(18)8-6-10/h2-8,18H,1H3,(H,20,21)

InChI Key

RIAFRDBEMVUDGW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxyflavonoids. These are flavonoids that bear one hydroxyl group on the flavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Hydroxyflavonoids

Direct Parent

Monohydroxyflavonoids

Alternative Parents

Substituents

4'-hydroxyflavonoid
Flavone
Monohydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145112)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	3.03	ALOGPS
logP	2.72	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	80.57 m³·mol⁻¹	ChemAxon
Polarizability	29.84 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

HMDB0145112

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14093664

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19972402

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(4-hydroxyphenyl)-3-methyl-4-oxo-4H-chromene-8-carboxylic acid (CFc000125521)

MOL for CFc000125521 (2-(4-hydroxyphenyl)-3-methyl-4-oxo-4H-chromene-8-carboxylic acid)

3D MOL for CFc000125521 (2-(4-hydroxyphenyl)-3-methyl-4-oxo-4H-chromene-8-carboxylic acid)

3D SDF for CFc000125521 (2-(4-hydroxyphenyl)-3-methyl-4-oxo-4H-chromene-8-carboxylic acid)

3D-SDF for CFc000125521 (2-(4-hydroxyphenyl)-3-methyl-4-oxo-4H-chromene-8-carboxylic acid)

PDB for CFc000125521 (2-(4-hydroxyphenyl)-3-methyl-4-oxo-4H-chromene-8-carboxylic acid)

3D PDB for CFc000125521 (2-(4-hydroxyphenyl)-3-methyl-4-oxo-4H-chromene-8-carboxylic acid)

SMILES for CFc000125521 (2-(4-hydroxyphenyl)-3-methyl-4-oxo-4H-chromene-8-carboxylic acid)

INCHI for CFc000125521 (2-(4-hydroxyphenyl)-3-methyl-4-oxo-4H-chromene-8-carboxylic acid)

Structure for CFc000125521 (2-(4-hydroxyphenyl)-3-methyl-4-oxo-4H-chromene-8-carboxylic acid)

3D Structure for CFc000125521 (2-(4-hydroxyphenyl)-3-methyl-4-oxo-4H-chromene-8-carboxylic acid)