1-(2,4-dichlorobenzyl)-3-(4-fluorobenzyl)-4-hydroxy-2(1H)-pyridinone , CAS No.478247-91-5

CAS: 478247-91-5 Cat. No.: D1270233 Peso molecular: 378.23 PubChem CID: 54687591

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1CC2=C(C=CN(C2=O)CC3=C(C=C(C=C3)Cl)Cl)O)F
• IUPAC Name: 1-[(2,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypyridin-2-one
• InChIKey: MAEWBHPRDHUYOQ-UHFFFAOYSA-N
• INCHI: 1S/C19H14Cl2FNO2/c20-14-4-3-13(17(21)10-14)11-23-8-7-18(24)16(19(23)25)9-12-1-5-15(22)6-2-12/h1-8,10,24H,9,11H2
• Isómeros SMILES: C1=CC(=CC=C1CC2=C(C=CN(C2=O)CC3=C(C=C(C=C3)Cl)Cl)O)F
• PubChem CID: 54687591
• Peso molecular: 378.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Pyridinones Dihydropyridines Fluorobenzenes Hydroxypyridines Aryl chlorides Aryl fluorides Vinylogous acids Heteroaromatic compounds Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Hydroxypyridine - Dihydropyridine - Fluorobenzene - Pyridinone - Aryl chloride - Aryl fluoride - Aryl halide - Pyridine - Hydropyridine - Heteroaromatic compound - Vinylogous acid - Lactam - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organofluoride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 378.200 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 377.039 Da
• Monoisotopic Mass: 377.039 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 558.000
• 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