ChemFOnt: Showing chemical card for 2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-3-methoxy-3-oxopropanoic acid (CFc000147982)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:28:38 UTC

Chemfont ID

CFc000147982

Molecule Identification

Common Name

2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-3-methoxy-3-oxopropanoic acid

Definition

2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-3-methoxy-3-oxopropanoic acid belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Based on a literature review a significant number of articles have been published on 2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-3-methoxy-3-oxopropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(2-Ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-3-methoxy-3-oxopropanoate	Generator

Chemical Formula

C₁₅H₁₂O₇

Average Molecular Weight

304.254

Monoisotopic Molecular Weight

304.058302726

IUPAC Name

2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-3-methoxy-3-oxopropanoic acid

Traditional Name

2-(2-ethenyl-5-hydroxy-4-oxochromen-3-yl)-3-methoxy-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C(C(O)=O)C1=C(OC2=CC=CC(O)=C2C1=O)C=C

InChI Identifier

InChI=1S/C15H12O7/c1-3-8-11(12(14(18)19)15(20)21-2)13(17)10-7(16)5-4-6-9(10)22-8/h3-6,12,16H,1H2,2H3,(H,18,19)

InChI Key

HFSADEIKGOIMMC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Dicarboxylic acid or derivatives
Pyran
1,3-dicarbonyl compound
Benzenoid
Methyl ester
Vinylogous acid
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.2 g/L	ALOGPS
logP	1.82	ALOGPS
logP	1.99	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	75.19 m³·mol⁻¹	ChemAxon
Polarizability	28.33 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

HMDB0167574

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-3-methoxy-3-oxopropanoic acid (CFc000147982)

MOL for CFc000147982 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-3-methoxy-3-oxopropanoic acid)

3D MOL for CFc000147982 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-3-methoxy-3-oxopropanoic acid)

3D SDF for CFc000147982 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-3-methoxy-3-oxopropanoic acid)

3D-SDF for CFc000147982 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-3-methoxy-3-oxopropanoic acid)

PDB for CFc000147982 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-3-methoxy-3-oxopropanoic acid)

3D PDB for CFc000147982 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-3-methoxy-3-oxopropanoic acid)

SMILES for CFc000147982 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-3-methoxy-3-oxopropanoic acid)

INCHI for CFc000147982 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-3-methoxy-3-oxopropanoic acid)

Structure for CFc000147982 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-3-methoxy-3-oxopropanoic acid)

3D Structure for CFc000147982 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-3-methoxy-3-oxopropanoic acid)