4-({2-[3-(2-Chlorophenyl)-4-cyano-5-isoxazolyl]vinyl}amino)benzenecarboxylic acid , CAS No.320424-92-8

CAS: 320424-92-8 Cat. No.: C929305 Molecular Weight: 365.78 PubChem CID: 5524143

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C2=NOC(=C2C#N)C=CNC3=CC=C(C=C3)C(=O)O)Cl
• IUPAC Name: 4-[[(E)-2-[3-(2-chlorophenyl)-4-cyano-1,2-oxazol-5-yl]ethenyl]amino]benzoic acid
• InChIKey: XGQJEIMAAQBFET-MDZDMXLPSA-N
• INCHI: 1S/C19H12ClN3O3/c20-16-4-2-1-3-14(16)18-15(11-21)17(26-23-18)9-10-22-13-7-5-12(6-8-13)19(24)25/h1-10,22H,(H,24,25)/b10-9+
• Isomeric SMILES: C1=CC=C(C(=C1)C2=NOC(=C2C#N)/C=C/NC3=CC=C(C=C3)C(=O)O)Cl
• PubChem CID: 5524143
• Molecular Weight: 365.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Benzoic acids Aniline and substituted anilines Benzoyl derivatives Chlorobenzenes Aryl chlorides Isoxazoles Heteroaromatic compounds Amino acids Secondary amines Oxacyclic compounds Azacyclic compounds Nitriles Monocarboxylic acids and derivatives Enamines Carboxylic acids Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Benzoyl - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Isoxazole - Amino acid or derivatives - Amino acid - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Azacycle - Enamine - Organoheterocyclic compound - Secondary amine - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic oxygen compound - Organopnictogen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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: 365.800 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 365.057 Da
• Monoisotopic Mass: 365.057 Da
• Topological Polar Surface Area: 99.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 568.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1