N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxybenzamide , CAS No.61439-05-2

CAS: 61439-05-2 Cat. No.: N930797 PubChem CID: 21483179

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1NC(=O)C2=CC=CC=C2O)Cl)C(C#N)C3=CC=C(C=C3)Cl
• IUPAC Name: N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide
• InChIKey: ZTYYEUNNYCJSBT-UHFFFAOYSA-N
• INCHI: 1S/C22H16Cl2N2O2/c1-13-10-17(18(12-25)14-6-8-15(23)9-7-14)19(24)11-20(13)26-22(28)16-4-2-3-5-21(16)27/h2-11,18,27H,1H3,(H,26,28)
• Isomeric SMILES: CC1=CC(=C(C=C1NC(=O)C2=CC=CC=C2O)Cl)C(C#N)C3=CC=C(C=C3)Cl
• PubChem CID: 21483179

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylacetonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylacetonitriles
• Alternative Parents: Benzanilides Diphenylmethanes Salicylamides Benzamides Benzoyl derivatives Toluenes 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Chlorobenzenes Aryl chlorides Vinylogous acids Secondary carboxylic acid amides Nitriles Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylacetonitrile - Benzanilide - Aromatic anilide - Diphenylmethane - Salicylamide - Salicylic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Toluene - Aryl chloride - Aryl halide - Vinylogous acid - Secondary carboxylic acid amide - Carboxamide group - Nitrile - Carbonitrile - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Cyanide - Organic nitrogen compound - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylacetonitriles. These are cyclic aromatic compounds containing a diphenylacetonitrile moiety, which consists of a diphenylmethane linked to and acetonitrile to form 2,2-diphenylacetonitrile.
• 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: 411.300 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 410.059 Da
• Monoisotopic Mass: 410.059 Da
• Topological Polar Surface Area: 73.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 584.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1