3-(2-chlorophenyl)-5-methyl-N-(4-phenoxyphenyl)-1,2-oxazole-4-carboxamide , CAS No.309951-81-3

CAS: 309951-81-3 Cat. No.: C1291379 Peso molecular: 404.85 PubChem CID: 1278253

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4
• IUPAC Name: 3-(2-chlorophenyl)-5-methyl-N-(4-phenoxyphenyl)-1,2-oxazole-4-carboxamide
• InChIKey: VZKUSERDRDEDDZ-UHFFFAOYSA-N
• INCHI: 1S/C23H17ClN2O3/c1-15-21(22(26-29-15)19-9-5-6-10-20(19)24)23(27)25-16-11-13-18(14-12-16)28-17-7-3-2-4-8-17/h2-14H,1H3,(H,25,27)
• Isómeros SMILES: CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4
• PubChem CID: 1278253
• Peso molecular: 404.85

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: Diphenylethers Diarylethers Phenoxy compounds Phenol ethers Chlorobenzenes Aryl chlorides Heteroaromatic compounds Isoxazoles Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organochlorides Organonitrogen compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Diphenylether - Diaryl ether - Phenoxy compound - Phenol ether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Azole - Isoxazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Oxacycle - Ether - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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: 404.800 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 404.093 Da
• Monoisotopic Mass: 404.093 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 534.000
• 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