4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-diphenyl-1,4-dihydropyridine-3,5-dicarboxamide , CAS No.6240-77-3

CAS: 6240-77-3 Cat. No.: C928153 Molecular Weight: 457.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(C(=C(N1)C)C(=O)NC2=CC=CC=C2)C3=CC=C(C=C3)Cl)C(=O)NC4=CC=CC=C4
• IUPAC Name: 4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-diphenyl-1,4-dihydropyridine-3,5-dicarboxamide
• InChIKey: IHOWXMSIDAUFOP-UHFFFAOYSA-N
• INCHI: 1S/C27H24ClN3O2/c1-17-23(26(32)30-21-9-5-3-6-10-21)25(19-13-15-20(28)16-14-19)24(18(2)29-17)27(33)31-22-11-7-4-8-12-22/h3-16,25,29H,1-2H3,(H,30,32)(H,31,33)
• Molecular Weight: 457.900

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Dihydropyridines Chlorobenzenes Aryl chlorides Vinylogous amides Secondary carboxylic acid amides Amino acids and derivatives Enamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - N-arylamide - Chlorobenzene - Dihydropyridine - Halobenzene - Aryl chloride - Aryl halide - Hydropyridine - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Enamine - Organoheterocyclic compound - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 457.900 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 457.156 Da
• Monoisotopic Mass: 457.156 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 731.000
• 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