2-({3-[(Diethylamino)carbonyl]anilino}carbonyl)-benzoic acid - ≥97% , CAS No.940223-00-7

CAS: 940223-00-7 Cat. No.: D1015073 Peso molecular: 340.38 PubChem CID: 17194492

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCN(CC)C(=O)C1=CC(=CC=C1)NC(=O)C2=CC=CC=C2C(=O)O
• IUPAC Name: 2-[[3-(diethylcarbamoyl)phenyl]carbamoyl]benzoic acid
• InChIKey: WYROCURWOBTUSS-UHFFFAOYSA-N
• INCHI: 1S/C19H20N2O4/c1-3-21(4-2)18(23)13-8-7-9-14(12-13)20-17(22)15-10-5-6-11-16(15)19(24)25/h5-12H,3-4H2,1-2H3,(H,20,22)(H,24,25)
• Isómeros SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)NC(=O)C2=CC=CC=C2C(=O)O
• PubChem CID: 17194492
• Peso molecular: 340.38

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzoic acids Benzamides Benzoyl derivatives Tertiary carboxylic acid amides Secondary carboxylic acid amides Carboxylic acids Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 340.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 340.142 Da
• Monoisotopic Mass: 340.142 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 490.000
• 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