ChemFOnt: Showing chemical card for 4-Biphenylylacetic acid methyl ester (CFc000226542)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:52 UTC

Chemfont ID

CFc000226542

Molecule Identification

Common Name

4-Biphenylylacetic acid methyl ester

Definition

4-Biphenylylacetic acid methyl ester, also known as bpaa-me, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on 4-Biphenylylacetic acid methyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Biphenylylacetate methyl ester	Generator
BPAA-me	HMDB

Chemical Formula

C₁₅H₁₄O₂

Average Molecular Weight

226.275

Monoisotopic Molecular Weight

226.099379691

IUPAC Name

methyl 2-{[1,1'-biphenyl]-4-yl}acetate

Traditional Name

methyl [1,1'-biphenyl]-4-ylacetate

CAS Registry Number

Not Available

SMILES

COC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H14O2/c1-17-15(16)11-12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-10H,11H2,1H3

InChI Key

SRIBJRZQDFBVQC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0057 g/L	ALOGPS
logP	3.88	ALOGPS
logP	3.4	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	67.27 m³·mol⁻¹	ChemAxon
Polarizability	25.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247006

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2338584

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3080863

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Biphenylylacetic acid methyl ester (CFc000226542)

MOL for CFc000226542 (4-Biphenylylacetic acid methyl ester)

3D MOL for CFc000226542 (4-Biphenylylacetic acid methyl ester)

3D SDF for CFc000226542 (4-Biphenylylacetic acid methyl ester)

3D-SDF for CFc000226542 (4-Biphenylylacetic acid methyl ester)

PDB for CFc000226542 (4-Biphenylylacetic acid methyl ester)

3D PDB for CFc000226542 (4-Biphenylylacetic acid methyl ester)

SMILES for CFc000226542 (4-Biphenylylacetic acid methyl ester)

INCHI for CFc000226542 (4-Biphenylylacetic acid methyl ester)

Structure for CFc000226542 (4-Biphenylylacetic acid methyl ester)

3D Structure for CFc000226542 (4-Biphenylylacetic acid methyl ester)