Ethyl 2-benzoyl-3-phenylacrylate , CAS No.125105-17-1

CAS: 125105-17-1 Cat. No.: E1280887 Molecular Weight: 280.3 EC Number: 655-369-6

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC(=O)/C(=C\C1=CC=CC=C1)/C(=O)C2=CC=CC=C2
• IUPAC Name: ethyl (Z)-2-benzoyl-3-phenylprop-2-enoate
• InChIKey: BHKXLHNAIARBLO-SSZFMOIBSA-N
• INCHI: 1S/C18H16O3/c1-2-21-18(20)16(13-14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-13H,2H2,1H3/b16-13-
• Molecular Weight: 280.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retrochalcones
• Alternative Parents: Cinnamic acid esters Benzoyl derivatives Aryl ketones Fatty acid esters Beta-keto acids and derivatives Alpha-branched alpha,beta-unsaturated ketones Enones Enoate esters Acryloyl compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Cinnamic acid ester - Cinnamic acid or derivatives - Aryl ketone - Benzoyl - Fatty acid ester - Beta-keto acid - Fatty acyl - Alpha-branched alpha,beta-unsaturated-ketone - Benzenoid - Keto acid - Monocyclic benzene moiety - Alpha,beta-unsaturated ketone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Enone - Acryloyl-group - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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: 280.300 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 280.11 Da
• Monoisotopic Mass: 280.11 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 385.000
• 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