methyl 4-{[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]methyl}benzenecarboxylate , CAS No.339024-94-1

CAS: 339024-94-1 Cat. No.: M934304 Peso molecular: 311.26 PubChem CID: 1486027

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC=C(C=C1)CN2C=C(C=CC2=O)C(F)(F)F
• IUPAC Name: methyl 4-[[2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]benzoate
• InChIKey: FDLZTRVBLVKWPR-UHFFFAOYSA-N
• INCHI: 1S/C15H12F3NO3/c1-22-14(21)11-4-2-10(3-5-11)8-19-9-12(15(16,17)18)6-7-13(19)20/h2-7,9H,8H2,1H3
• Isómeros SMILES: COC(=O)C1=CC=C(C=C1)CN2C=C(C=CC2=O)C(F)(F)F
• PubChem CID: 1486027
• Peso molecular: 311.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Pyridinones Dihydropyridines Methyl esters Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Dihydropyridine - Pyridinone - Hydropyridine - Pyridine - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Alkyl fluoride - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 311.250 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 311.077 Da
• Monoisotopic Mass: 311.077 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 503.000
• 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