4-nitro-N-(4-phenoxyphenyl)benzamide , CAS No.675946

CAS: 675946 Cat. No.: N937846 Molecular Weight: 334.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 4-nitro-N-(4-phenoxyphenyl)benzamide
• InChIKey: SIZATGSLEPGRJF-UHFFFAOYSA-N
• INCHI: 1S/C19H14N2O4/c22-19(14-6-10-16(11-7-14)21(23)24)20-15-8-12-18(13-9-15)25-17-4-2-1-3-5-17/h1-13H,(H,20,22)
• Molecular Weight: 334.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Diphenylethers Diarylethers Benzamides Nitrobenzenes Phenoxy compounds Phenol ethers Benzoyl derivatives Nitroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Diphenylether - Diaryl ether - Benzamide - Benzoic acid or derivatives - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzoyl - Phenol ether - Carboxamide group - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 334.300 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 334.095 Da
• Monoisotopic Mass: 334.095 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 443.000
• 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