(2E)-1-(4-hydroxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one , CAS No.370590-02-6

CAS: 370590-02-6 Cat. No.: E941142 Peso molecular: 269.250

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C(=O)C2=CC=C(C=C2)O
• IUPAC Name: (E)-1-(4-hydroxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
• InChIKey: WYQHZANXMKJOBP-RUDMXATFSA-N
• INCHI: 1S/C15H11NO4/c17-14-7-5-12(6-8-14)15(18)9-4-11-2-1-3-13(10-11)16(19)20/h1-10,17H/b9-4+
• Peso molecular: 269.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retrochalcones
• Alternative Parents: Cinnamylphenols Cinnamic acids and derivatives Nitrobenzenes Aryl ketones Benzoyl derivatives Styrenes Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Acryloyl compounds Enones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Cinnamylphenol - Cinnamic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Styrene - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Organic nitro compound - C-nitro compound - Ketone - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 269.250 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 269.069 Da
• Monoisotopic Mass: 269.069 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 380.000
• 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