Ethyl 4-(2-oxo-2-phenylethyl)benzoate , CAS No.898776-62-0

CAS: 898776-62-0 Cat. No.: E1003852 Fórmula: C₁₇H₁₆O₃ Peso molecular: 268.32 PubChem CID: 24727462

Storage

Room temperature

Especificaciones

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

Sonrisas canónicas

CCOC(=O)C1=CC=C(C=C1)CC(=O)C2=CC=CC=C2

IUPAC Name

ethyl 4-phenacylbenzoate

InChIKey

RXXWWYXETYKNGL-UHFFFAOYSA-N

INCHI

1S/C17H16O3/c1-2-20-17(19)15-10-8-13(9-11-15)12-16(18)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3

Isómeros SMILES

CCOC(=O)C1=CC=C(C=C1)CC(=O)C2=CC=CC=C2

PubChem CID

24727462

Peso molecular

268.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Alkyl-phenylketones Benzoic acid esters Benzoyl derivatives Aryl alkyl ketones Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Alkyl-phenylketone - Benzoate ester - Benzoic acid or derivatives - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - Benzenoid - Monocyclic benzene moiety - Ketone - Carboxylic acid ester - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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: 268.310 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 268.11 Da
• Monoisotopic Mass: 268.11 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 323.000
• 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