N-(2-Benzoyl-4-bromo-phenyl)-succinamic acid , CAS No.313968-07-9

CAS: 313968-07-9 Cat. No.: N1009817 Peso molecular: 376.200

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Br)NC(=O)CCC(=O)O
• IUPAC Name: 4-(2-benzoyl-4-bromoanilino)-4-oxobutanoic acid
• InChIKey: VQUZAZZFWIUWMG-UHFFFAOYSA-N
• INCHI: 1S/C17H14BrNO4/c18-12-6-7-14(19-15(20)8-9-16(21)22)13(10-12)17(23)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20)(H,21,22)
• Peso molecular: 376.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Anilides N-arylamides Benzoyl derivatives Bromobenzenes Aryl bromides Fatty amides Vinylogous amides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organobromides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Anilide - Benzoyl - Aryl ketone - N-arylamide - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Fatty acyl - Fatty amide - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Ketone - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 376.200 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 375.011 Da
• Monoisotopic Mass: 375.011 Da
• Topological Polar Surface Area: 83.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 448.000
• 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