2-(2-Chlorobenzamido)-4,5-dimethoxybenzoic acid - ≥95% , CAS No.402609-67-0

CAS: 402609-67-0 Cat. No.: C989376 Molecular Weight: 335.740 EC Number: 100-394-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C(=C1)C(=O)O)NC(=O)C2=CC=CC=C2Cl)OC
• IUPAC Name: 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoic acid
• InChIKey: IVKQQBXBFXAHGH-UHFFFAOYSA-N
• INCHI: 1S/C16H14ClNO5/c1-22-13-7-10(16(20)21)12(8-14(13)23-2)18-15(19)9-5-3-4-6-11(9)17/h3-8H,1-2H3,(H,18,19)(H,20,21)
• Molecular Weight: 335.740

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: M-methoxybenzoic acids and derivatives P-methoxybenzoic acids and derivatives 2-halobenzoic acids and derivatives Dimethoxybenzenes Benzamides Benzoic acids Methoxyanilines Anisoles Benzoyl derivatives Phenoxy compounds Chlorobenzenes Alkyl aryl ethers Aryl chlorides Vinylogous amides Vinylogous halides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - O-dimethoxybenzene - Dimethoxybenzene - Benzoic acid - Benzoic acid or derivatives - Benzamide - Methoxyaniline - Benzoyl - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organochloride - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 335.740 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 335.056 Da
• Monoisotopic Mass: 335.056 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 433.000
• 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