N-[(2-Benzoyl-4-bromo-phenylcarbamoyl)-methyl]-4-chloro-benzamide , CAS No.312734-26-2

CAS: 312734-26-2 Cat. No.: N945593 Molecular Weight: 471.700

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Br)NC(=O)CNC(=O)C3=CC=C(C=C3)Cl
• IUPAC Name: N-[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]-4-chlorobenzamide
• InChIKey: HPMDQAVCKDVNIZ-UHFFFAOYSA-N
• INCHI: 1S/C22H16BrClN2O3/c23-16-8-11-19(18(12-16)21(28)14-4-2-1-3-5-14)26-20(27)13-25-22(29)15-6-9-17(24)10-7-15/h1-12H,13H2,(H,25,29)(H,26,27)
• Molecular Weight: 471.700

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Hippuric acids and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides 4-halobenzoic acids and derivatives Anilides N-arylamides Benzoyl derivatives Chlorobenzenes Bromobenzenes Aryl bromides Aryl chlorides Vinylogous amides Secondary carboxylic acid amides Organobromides Organic oxides Hydrocarbon derivatives Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Hippuric acid or derivatives - Aryl-phenylketone - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Anilide - Benzamide - Benzoic acid or derivatives - Aryl ketone - N-arylamide - Benzoyl - Halobenzene - Chlorobenzene - Bromobenzene - Aryl bromide - Aryl chloride - Aryl halide - Vinylogous amide - Secondary carboxylic acid amide - Ketone - Carboxamide group - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 471.700 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 470.003 Da
• Monoisotopic Mass: 470.003 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 589.000
• 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