(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one , CAS No.209158-91-8

CAS: 209158-91-8 Cat. No.: E1293123 Molecular Weight: 342.3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C(=O)/C=C/C2=CC3=C(C=C2)OCO3
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• InChIKey: JGVTZQYRMQWZQO-GQCTYLIASA-N
• INCHI: 1S/C19H18O6/c1-21-17-9-13(10-18(22-2)19(17)23-3)14(20)6-4-12-5-7-15-16(8-12)25-11-24-15/h4-10H,11H2,1-3H3/b6-4+
• Molecular Weight: 342.3

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 acids and derivatives Benzodioxoles Anisoles Aryl ketones Styrenes Benzoyl derivatives Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Enones Acryloyl compounds Acetals Oxacyclic compounds Aldehydes Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Retrochalcone - Cinnamic acid or derivatives - Benzodioxole - Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - Aryl ketone - Styrene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Alpha,beta-unsaturated ketone - Enone - Ketone - Acetal - Organoheterocyclic compound - Oxacycle - Ether - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic 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: 342.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 342.11 Da
• Monoisotopic Mass: 342.11 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 465.000
• 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