(2E)-2-cyano-3-(5-methylfuran-2-yl)-N-(3-methylphenyl)prop-2-enamide , CAS No.327075-36-5

CAS: 327075-36-5 Cat. No.: E955680 Peso molecular: 266.290

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=CC=C1)NC(=O)/C(=C/C2=CC=C(O2)C)/C#N
• IUPAC Name: (E)-2-cyano-3-(5-methylfuran-2-yl)-N-(3-methylphenyl)prop-2-enamide
• InChIKey: FLVILDOCBMKHNL-UKTHLTGXSA-N
• INCHI: 1S/C16H14N2O2/c1-11-4-3-5-14(8-11)18-16(19)13(10-17)9-15-7-6-12(2)20-15/h3-9H,1-2H3,(H,18,19)/b13-9+
• Peso molecular: 266.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Toluenes Heteroaromatic compounds Furans Secondary carboxylic acid amides Oxacyclic compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - N-arylamide - Toluene - Furan - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Organoheterocyclic compound - Nitrile - Carbonitrile - Carboxylic acid derivative - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 266.290 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 266.106 Da
• Monoisotopic Mass: 266.106 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 435.000
• 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