(E)-3-(4-chlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one - ≥95% , CAS No.315180-19-9

CAS: 315180-19-9 Cat. No.: E935234 Molecular Weight: 287.7 PubChem CID: 5929211

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C=CC(=O)C2=CC=C(C=C2)[N+](=O)[O-])Cl
• IUPAC Name: (E)-3-(4-chlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
• InChIKey: QLTQCJDNKZWUPQ-XCVCLJGOSA-N
• INCHI: 1S/C15H10ClNO3/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(9-5-12)17(19)20/h1-10H/b10-3+
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)[N+](=O)[O-])Cl
• PubChem CID: 5929211
• Molecular Weight: 287.7

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 Nitrobenzenes Styrenes Aryl ketones Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Enones Acryloyl compounds Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic salts Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Cinnamic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl ketone - Styrene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Organic nitro compound - Ketone - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organic nitrogen compound - Organic salt - Organochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - 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: 287.700 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 287.035 Da
• Monoisotopic Mass: 287.035 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 375.000
• 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