N-(3-bromophenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide , CAS No.292052-02-9

CAS: 292052-02-9 Cat. No.: N1006039 Peso molecular: 391.66 PubChem CID: 987692

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3=CC(=CC=C3)Br
• IUPAC Name: N-(3-bromophenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• InChIKey: QAKVVOWIJMHMFM-UHFFFAOYSA-N
• INCHI: 1S/C17H12BrClN2O2/c1-10-15(17(22)20-12-6-4-5-11(18)9-12)16(21-23-10)13-7-2-3-8-14(13)19/h2-9H,1H3,(H,20,22)
• Isómeros SMILES: CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3=CC(=CC=C3)Br
• PubChem CID: 987692
• Peso molecular: 391.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Bromobenzenes Chlorobenzenes Aryl bromides Aryl chlorides Heteroaromatic compounds Isoxazoles Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Isoxazole - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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: 391.600 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 389.977 Da
• Monoisotopic Mass: 389.977 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 425.000
• 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