(2E)-3-(4-nitrophenyl)-2-phenylacrylic acid , CAS No.19319-30-3

CAS: 19319-30-3 Cat. No.: E1002509 PubChem CID: 5388707

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)O
• IUPAC Name: (E)-3-(4-nitrophenyl)-2-phenylprop-2-enoic acid
• InChIKey: AYKTVOLPMVPDMN-GXDHUFHOSA-N
• INCHI: 1S/C15H11NO4/c17-15(18)14(12-4-2-1-3-5-12)10-11-6-8-13(9-7-11)16(19)20/h1-10H,(H,17,18)/b14-10+
• Isómeros SMILES: C1=CC=C(C=C1)/C(=C\C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)O
• CAS alternativo: 20463-48-3
• PubChem CID: 5388707
• Número NSC: 337825

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Cinnamic acids Nitrobenzenes Styrenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Cinnamic acid - Cinnamic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Styrene - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organic salt - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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: 3.300
• 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: 385.000
• 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