(E)-3-Benzo[1,3]dioxol-5-YL-1-(4-bromophenyl)prop-2-EN-1-one , CAS No.36716-01-5

CAS: 36716-01-5 Cat. No.: E1002490 Molecular Weight: 331.160 EC Number: 653-936-2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)/C=C/C(=O)C3=CC=C(C=C3)Br
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)prop-2-en-1-one
• InChIKey: VSCQVUUNFUZOBZ-LREOWRDNSA-N
• INCHI: 1S/C16H11BrO3/c17-13-5-3-12(4-6-13)14(18)7-1-11-2-8-15-16(9-11)20-10-19-15/h1-9H,10H2/b7-1+
• Molecular Weight: 331.160

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: Benzodioxoles Styrenes Benzoyl derivatives Aryl ketones Bromobenzenes Aryl bromides Enones Acryloyl compounds Oxacyclic compounds Acetals Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Retrochalcone - Benzodioxole - Benzoyl - Styrene - Aryl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Enone - Alpha,beta-unsaturated ketone - Acryloyl-group - Ketone - Acetal - Organoheterocyclic compound - Oxacycle - Organobromide - Organohalogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - 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: 331.160 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 329.989 Da
• Monoisotopic Mass: 329.989 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 374.000
• 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