ChemFOnt: Showing chemical card for 2-[(4-Oxo-3-phenyl-4H-chromen-7-YL)oxy]propanoic acid (CFc000227233)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:08 UTC

Chemfont ID

CFc000227233

Molecule Identification

Common Name

2-[(4-Oxo-3-phenyl-4H-chromen-7-YL)oxy]propanoic acid

Definition

99007-90-6 belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Based on a literature review very few articles have been published on 99007-90-6.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(4-oxo-3-Phenyl-4H-chromen-7-yl)oxy]propanoate	Generator

Chemical Formula

C₁₈H₁₄O₅

Average Molecular Weight

310.305

Monoisotopic Molecular Weight

310.084123551

IUPAC Name

2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]propanoic acid

Traditional Name

2-[(4-oxo-3-phenylchromen-7-yl)oxy]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C18H14O5/c1-11(18(20)21)23-13-7-8-14-16(9-13)22-10-15(17(14)19)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,21)

InChI Key

ORWAAQBZVLXILN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Chromone
Phenoxyacetate
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen 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	0.026 g/L	ALOGPS
logP	3.28	ALOGPS
logP	3.23	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	82.78 m³·mol⁻¹	ChemAxon
Polarizability	31.75 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

HMDB0247697

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2323463

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3062797

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(4-Oxo-3-phenyl-4H-chromen-7-YL)oxy]propanoic acid (CFc000227233)

MOL for CFc000227233 (2-[(4-Oxo-3-phenyl-4H-chromen-7-YL)oxy]propanoic acid)

3D MOL for CFc000227233 (2-[(4-Oxo-3-phenyl-4H-chromen-7-YL)oxy]propanoic acid)

3D SDF for CFc000227233 (2-[(4-Oxo-3-phenyl-4H-chromen-7-YL)oxy]propanoic acid)

3D-SDF for CFc000227233 (2-[(4-Oxo-3-phenyl-4H-chromen-7-YL)oxy]propanoic acid)

PDB for CFc000227233 (2-[(4-Oxo-3-phenyl-4H-chromen-7-YL)oxy]propanoic acid)

3D PDB for CFc000227233 (2-[(4-Oxo-3-phenyl-4H-chromen-7-YL)oxy]propanoic acid)

SMILES for CFc000227233 (2-[(4-Oxo-3-phenyl-4H-chromen-7-YL)oxy]propanoic acid)

INCHI for CFc000227233 (2-[(4-Oxo-3-phenyl-4H-chromen-7-YL)oxy]propanoic acid)

Structure for CFc000227233 (2-[(4-Oxo-3-phenyl-4H-chromen-7-YL)oxy]propanoic acid)

3D Structure for CFc000227233 (2-[(4-Oxo-3-phenyl-4H-chromen-7-YL)oxy]propanoic acid)