(2E)-3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one - ≥98% , CAS No.53744-30-2

CAS: 53744-30-2 Cat. No.: E997228 Molecular Weight: 302.700

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)Cl)OC
• IUPAC Name: (E)-3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
• InChIKey: VJAYGIKWBKGYJF-WEVVVXLNSA-N
• INCHI: 1S/C17H15ClO3/c1-20-16-10-6-13(11-17(16)21-2)15(19)9-5-12-3-7-14(18)8-4-12/h3-11H,1-2H3/b9-5+
• Molecular Weight: 302.700

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 acids and derivatives Dimethoxybenzenes Styrenes Phenoxy compounds Benzoyl derivatives Aryl ketones Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Enones Acryloyl compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Cinnamic acid or derivatives - Dimethoxybenzene - O-dimethoxybenzene - Phenoxy compound - Benzoyl - Phenol ether - Styrene - Aryl ketone - Anisole - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Acryloyl-group - Alpha,beta-unsaturated ketone - Enone - Ketone - Ether - Organohalogen compound - Organochloride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - 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: 302.700 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 302.071 Da
• Monoisotopic Mass: 302.071 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 21
• 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