2-acetamido-N-(2-benzoyl-4-bromophenyl)acetamide - ≥95% , CAS No.313502-80-6

CAS: 313502-80-6 Cat. No.: A1336006 Molecular Weight: 375.2

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NCC(=O)NC1=C(C=C(C=C1)Br)C(=O)C2=CC=CC=C2
• IUPAC Name: 2-acetamido-N-(2-benzoyl-4-bromophenyl)acetamide
• InChIKey: OBIRRVNCMZECIX-UHFFFAOYSA-N
• INCHI: 1S/C17H15BrN2O3/c1-11(21)19-10-16(22)20-15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,21)(H,20,22)
• Molecular Weight: 375.2

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: N-acyl-alpha amino acids and derivatives Diphenylmethanes Aryl-phenylketones Alpha amino acid amides Anilides N-arylamides Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous amides Acetamides Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Organobromides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Anilide - Benzoyl - Aryl ketone - N-arylamide - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Acetamide - Vinylogous amide - Ketone - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organobromide - Organohalogen compound - 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: 375.200 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 374.027 Da
• Monoisotopic Mass: 374.027 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 449.000
• 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