ChemFOnt: Showing chemical card for 4'-Methoxybenzophenone-2-carboxylic acid (CFc000013689)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:08 UTC

Chemfont ID

CFc000013689

Molecule Identification

Common Name

4'-Methoxybenzophenone-2-carboxylic acid

Definition

4'-Methoxybenzophenone-2-carboxylic acid is used in Germany during the 1950s as an artificial sweetener. Sweetness 150 x sucros

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4'-Methoxybenzophenone-2-carboxylate	Generator
(4-Methoxybenzoyl)benzoic acid	HMDB
2-(4-Methoxy-benzoyl)-benzoic acid	HMDB
2-(4-Methoxybenzoyl)-benzoic acid	HMDB
2-(4-Methoxybenzoyl)benzoic acid	HMDB
2-Carboxy-4'-methoxy-benzophenone	HMDB
2-[(4-Methoxyphenyl)carbonyl]benzoic acid	HMDB
O-(4-Methoxybenzoyl)benzoic acid	HMDB
O-(p-Anisoyl)-benzoic acid	HMDB
O-(p-Anisoyl)benzoic acid	HMDB
2-(4-Methoxybenzoyl)benzoate	HMDB

Chemical Formula

C₁₅H₁₂O₄

Average Molecular Weight

256.2534

Monoisotopic Molecular Weight

256.073558872

IUPAC Name

2-(4-methoxybenzoyl)benzoic acid

Traditional Name

2-(4-methoxybenzoyl)benzoic acid

CAS Registry Number

1151-15-1

SMILES

COC1=CC=C(C=C1)C(=O)C1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C15H12O4/c1-19-11-8-6-10(7-9-11)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)

InChI Key

UIUCGMLLTRXRBF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Diphenylmethane
Benzoic acid or derivatives
Benzoic acid
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Aryl ketone
Methoxybenzene
Alkyl aryl ether
Ketone
Ether
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032577)
Cell membrane (HMDB: HMDB0032577)

Source

Endogenous

Endogenous (HMDB: HMDB0032577)

Exogenous

Food

Food (HMDB: HMDB0032577)

Exogenous (HMDB: HMDB0032577)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	2.72	ALOGPS
logP	2.93	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-4.8	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	4	ChemAxon
Refractivity	70.35 m³·mol⁻¹	ChemAxon
Polarizability	26.07 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

HMDB0032577

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010514

KNApSAcK ID

Not Available

Chemspider ID

202142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

231963

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4'-Methoxybenzophenone-2-carboxylic acid (CFc000013689)

MOL for CFc000013689 (4'-Methoxybenzophenone-2-carboxylic acid)

3D MOL for CFc000013689 (4'-Methoxybenzophenone-2-carboxylic acid)

3D SDF for CFc000013689 (4'-Methoxybenzophenone-2-carboxylic acid)

3D-SDF for CFc000013689 (4'-Methoxybenzophenone-2-carboxylic acid)

PDB for CFc000013689 (4'-Methoxybenzophenone-2-carboxylic acid)

3D PDB for CFc000013689 (4'-Methoxybenzophenone-2-carboxylic acid)

SMILES for CFc000013689 (4'-Methoxybenzophenone-2-carboxylic acid)

INCHI for CFc000013689 (4'-Methoxybenzophenone-2-carboxylic acid)

Structure for CFc000013689 (4'-Methoxybenzophenone-2-carboxylic acid)

3D Structure for CFc000013689 (4'-Methoxybenzophenone-2-carboxylic acid)