(E)-3-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one - ≥98% , CAS No.92858-63-4

CAS: 92858-63-4 Cat. No.: E956689 Molecular Weight: 297.260

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)/C=C/C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one
• InChIKey: FMNQGVMNCNMWBE-LREOWRDNSA-N
• INCHI: 1S/C16H11NO5/c18-14(12-3-5-13(6-4-12)17(19)20)7-1-11-2-8-15-16(9-11)22-10-21-15/h1-9H,10H2/b7-1+
• Molecular Weight: 297.260

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 Nitrobenzenes Aryl ketones Styrenes Benzoyl derivatives Nitroaromatic compounds Acryloyl compounds Enones Propargyl-type 1,3-dipolar organic compounds Acetals Organic oxoazanium compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Retrochalcone - Benzodioxole - Nitrobenzene - Nitroaromatic compound - Benzoyl - Styrene - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Ketone - C-nitro compound - Organic nitro compound - Organoheterocyclic compound - Organic oxoazanium - Oxacycle - Acetal - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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: 297.260 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 297.064 Da
• Monoisotopic Mass: 297.064 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 450.000
• 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