ST059860 , CAS No.385376-07-8

CAS: 385376-07-8 Cat. No.: S1332029 Fórmula: C₁₉H₁₃F₃N₂O₄ Peso molecular: 390.32 PubChem CID: 5872045

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC=CC(=C1)C2=CC=C(O2)C=CC3=NC(=O)NC(=C3)C(F)(F)F
• IUPAC Name: methyl 3-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate
• InChIKey: TVAAUCZVFOFUCD-AATRIKPKSA-N
• INCHI: 1S/C19H13F3N2O4/c1-27-17(25)12-4-2-3-11(9-12)15-8-7-14(28-15)6-5-13-10-16(19(20,21)22)24-18(26)23-13/h2-10H,1H3,(H,23,24,26)/b6-5+
• Isómeros SMILES: COC(=O)C1=CC=CC(=C1)C2=CC=C(O2)/C=C/C3=NC(=O)NC(=C3)C(F)(F)F
• PubChem CID: 5872045
• Peso molecular: 390.32

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 Pyrimidones Hydropyrimidines Furans Heteroaromatic compounds Methyl esters Azacyclic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Organofluorides Alkyl fluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Pyrimidone - Hydropyrimidine - Pyrimidine - Furan - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organofluoride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Alkyl fluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen 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: 390.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 390.083 Da
• Monoisotopic Mass: 390.083 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 714.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1