5-(4-Chlorophenyl)-1-(2,4-dichlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile , CAS No.338423-56-6

CAS: 338423-56-6 Cat. No.: C1234184 Molecular Weight: 389.67 PubChem CID: 4555445

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CN(C(=O)C(=C2)C#N)CC3=C(C=C(C=C3)Cl)Cl)Cl
• IUPAC Name: 5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]-2-oxopyridine-3-carbonitrile
• InChIKey: OOCPVMNTAXZQQD-UHFFFAOYSA-N
• INCHI: 1S/C19H11Cl3N2O/c20-16-4-1-12(2-5-16)15-7-14(9-23)19(25)24(11-15)10-13-3-6-17(21)8-18(13)22/h1-8,11H,10H2
• Isomeric SMILES: C1=CC(=CC=C1C2=CN(C(=O)C(=C2)C#N)CC3=C(C=C(C=C3)Cl)Cl)Cl
• PubChem CID: 4555445
• Molecular Weight: 389.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Dichlorobenzenes 3-pyridinecarbonitriles Pyridinones Dihydropyridines Aryl chlorides Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - 1,3-dichlorobenzene - 3-pyridinecarbonitrile - Chlorobenzene - Dihydropyridine - Halobenzene - Pyridinone - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Aryl halide - Hydropyridine - Heteroaromatic compound - Lactam - Azacycle - Nitrile - Carbonitrile - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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: 389.700 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 387.994 Da
• Monoisotopic Mass: 387.994 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 628.000
• 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