ChemFOnt: Showing chemical card for 2-[(carboxyimino)(hydroxy)methyl]-3,4-dimethoxybenzoic acid (CFc000147339)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:27:32 UTC

Chemfont ID

CFc000147339

Molecule Identification

Common Name

2-[(carboxyimino)(hydroxy)methyl]-3,4-dimethoxybenzoic acid

Definition

2-[(carboxyimino)(hydroxy)methyl]-3,4-dimethoxybenzoic acid belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. Based on a literature review very few articles have been published on 2-[(carboxyimino)(hydroxy)methyl]-3,4-dimethoxybenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(Carboxyimino)(hydroxy)methyl]-3,4-dimethoxybenzoate	Generator

Chemical Formula

C₁₁H₁₁NO₇

Average Molecular Weight

269.209

Monoisotopic Molecular Weight

269.053551698

IUPAC Name

2-[(carboxyimino)(hydroxy)methyl]-3,4-dimethoxybenzoic acid

Traditional Name

2-[(carboxyimino)(hydroxy)methyl]-3,4-dimethoxybenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(C(O)=NC(O)=O)=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C11H11NO7/c1-18-6-4-3-5(10(14)15)7(8(6)19-2)9(13)12-11(16)17/h3-4H,1-2H3,(H,12,13)(H,14,15)(H,16,17)

InChI Key

BPHYQNWDJDIKAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
O-dimethoxybenzene
Dimethoxybenzene
Benzoic acid
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Alkyl aryl ether
Carbonic acid derivative
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	0.59	ALOGPS
logP	1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.29	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.65 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.06 m³·mol⁻¹	ChemAxon
Polarizability	24.29 Å³	ChemAxon
Number of Rings	1	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

HMDB0166931

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-[(carboxyimino)(hydroxy)methyl]-3,4-dimethoxybenzoic acid (CFc000147339)

MOL for CFc000147339 (2-[(carboxyimino)(hydroxy)methyl]-3,4-dimethoxybenzoic acid)

3D MOL for CFc000147339 (2-[(carboxyimino)(hydroxy)methyl]-3,4-dimethoxybenzoic acid)

3D SDF for CFc000147339 (2-[(carboxyimino)(hydroxy)methyl]-3,4-dimethoxybenzoic acid)

3D-SDF for CFc000147339 (2-[(carboxyimino)(hydroxy)methyl]-3,4-dimethoxybenzoic acid)

PDB for CFc000147339 (2-[(carboxyimino)(hydroxy)methyl]-3,4-dimethoxybenzoic acid)

3D PDB for CFc000147339 (2-[(carboxyimino)(hydroxy)methyl]-3,4-dimethoxybenzoic acid)

SMILES for CFc000147339 (2-[(carboxyimino)(hydroxy)methyl]-3,4-dimethoxybenzoic acid)

INCHI for CFc000147339 (2-[(carboxyimino)(hydroxy)methyl]-3,4-dimethoxybenzoic acid)

Structure for CFc000147339 (2-[(carboxyimino)(hydroxy)methyl]-3,4-dimethoxybenzoic acid)

3D Structure for CFc000147339 (2-[(carboxyimino)(hydroxy)methyl]-3,4-dimethoxybenzoic acid)