(2E)-3-(3-nitrophenyl)-1-(4-phenylphenyl)prop-2-en-1-one - ≥98% , CAS No.1042167-64-5

CAS: 1042167-64-5 Cat. No.: E957179 Molecular Weight: 329.300

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)/C=C/C3=CC(=CC=C3)[N+](=O)[O-]
• IUPAC Name: (E)-3-(3-nitrophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
• InChIKey: KUDUGKHMTPCYCN-NTEUORMPSA-N
• INCHI: 1S/C21H15NO3/c23-21(14-9-16-5-4-8-20(15-16)22(24)25)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-15H/b14-9+
• Molecular Weight: 329.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Retrochalcones Biphenyls and derivatives Cinnamic acids and derivatives Nitrobenzenes Nitroaromatic compounds Styrenes Benzoyl derivatives Aryl ketones Acryloyl compounds Enones Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic salts Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Retrochalcone - Linear 1,3-diarylpropanoid - Biphenyl - Cinnamic acid or derivatives - Nitrobenzene - Benzoyl - Nitroaromatic compound - Styrene - Aryl ketone - Benzenoid - Monocyclic benzene moiety - Alpha,beta-unsaturated ketone - Acryloyl-group - Enone - Organic nitro compound - Ketone - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Organic salt - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• 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: 329.300 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 329.105 Da
• Monoisotopic Mass: 329.105 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 482.000
• 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