[4-[(E)-2-(4-acetyloxyphenyl)ethenyl]phenyl] acetate , CAS No.63449-52-5

CAS: 63449-52-5 Cat. No.: E929401 EC Number: 264-153-7 PubChem CID: 6504683

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=CC=C(C=C1)C=CC2=CC=C(C=C2)OC(=O)C
• IUPAC Name: [4-[(E)-2-(4-acetyloxyphenyl)ethenyl]phenyl] acetate
• InChIKey: PJNPBRIHJXMRDS-ONEGZZNKSA-N
• INCHI: 1S/C18H16O4/c1-13(19)21-17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)22-14(2)20/h3-12H,1-2H3/b4-3+
• Isomeric SMILES: CC(=O)OC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)OC(=O)C
• Alternate CAS: 63449-52-5
• PubChem CID: 6504683

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Phenol esters Styrenes Phenoxy compounds Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Phenol ester - Phenoxy compound - Styrene - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Carboxylic acid ester - 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 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

Chemical and Physical Properties

• Molecular Weight: 296.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 296.105 Da
• Monoisotopic Mass: 296.105 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 361.000
• 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