(2E)-2-cyano-3-(4-ethoxyphenyl)-N-(pyridin-2-yl)prop-2-enamide - ≥95% , CAS No.496021-18-2

CAS: 496021-18-2 Cat. No.: E988279 Peso molecular: 293.33 PubChem CID: 1587805

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC=C(C=C1)C=C(C#N)C(=O)NC2=CC=CC=N2
• IUPAC Name: (E)-2-cyano-3-(4-ethoxyphenyl)-N-pyridin-2-ylprop-2-enamide
• InChIKey: RDOUTILTKHBRDE-SDNWHVSQSA-N
• INCHI: 1S/C17H15N3O2/c1-2-22-15-8-6-13(7-9-15)11-14(12-18)17(21)20-16-5-3-4-10-19-16/h3-11H,2H2,1H3,(H,19,20,21)/b14-11+
• Isómeros SMILES: CCOC1=CC=C(C=C1)/C=C(\C#N)/C(=O)NC2=CC=CC=N2
• PubChem CID: 1587805
• Peso molecular: 293.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Cinnamic acids and derivatives
      • Subclass Cinnamic acid amides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Cinnamic acid amides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid amides
• Alternative Parents: Phenoxy compounds Phenol ethers N-arylamides Alkyl aryl ethers Pyridines and derivatives Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid amide - Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - Monocyclic benzene moiety - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• 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: 293.320 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 293.116 Da
• Monoisotopic Mass: 293.116 Da
• Topological Polar Surface Area: 75.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 444.000
• 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