(E)-3-[5-(2-nitrophenyl)furan-2-yl]-1-phenylprop-2-en-1-one , CAS No.5530-39-2

CAS: 5530-39-2 Cat. No.: E970079 Molecular Weight: 319.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(O2)C3=CC=CC=C3[N+](=O)[O-]
• IUPAC Name: (E)-3-[5-(2-nitrophenyl)furan-2-yl]-1-phenylprop-2-en-1-one
• InChIKey: QGXPDOSREJVCFW-ZRDIBKRKSA-N
• INCHI: 1S/C19H13NO4/c21-18(14-6-2-1-3-7-14)12-10-15-11-13-19(24-15)16-8-4-5-9-17(16)20(22)23/h1-13H/b12-10+
• Molecular Weight: 319.300

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: Nitrobenzenes Aryl ketones Benzoyl derivatives Nitroaromatic compounds Acryloyl compounds Enones Furans Heteroaromatic compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Aldehydes Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Enone - Furan - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Ketone - Organic nitro compound - C-nitro compound - Oxacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Aldehyde - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic 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: 319.300 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 319.084 Da
• Monoisotopic Mass: 319.084 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 478.000
• 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