2-{[(3,4-Dimethoxyphenyl)acetyl]amino}benzoic acid , CAS No.330635-41-1

CAS: 330635-41-1 Cat. No.: D1021803 PubChem CID: 775572

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CC(=O)NC2=CC=CC=C2C(=O)O)OC
• IUPAC Name: 2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoic acid
• InChIKey: TXHQHQSMOXLSFH-UHFFFAOYSA-N
• INCHI: 1S/C17H17NO5/c1-22-14-8-7-11(9-15(14)23-2)10-16(19)18-13-6-4-3-5-12(13)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
• Isomeric SMILES: COC1=C(C=C(C=C1)CC(=O)NC2=CC=CC=C2C(=O)O)OC
• PubChem CID: 775572

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Phenylacetamides Dimethoxybenzenes Anilides Benzoic acids Phenoxy compounds N-arylamides Anisoles Benzoyl derivatives Alkyl aryl ethers Vinylogous amides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - O-dimethoxybenzene - Dimethoxybenzene - Phenylacetamide - Benzoic acid - Anilide - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - N-arylamide - Alkyl aryl ether - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 315.320 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 315.111 Da
• Monoisotopic Mass: 315.111 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 414.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1