(E)-2-benzoyl-3-(4-dimethylaminophenyl)prop-2-enenitrile , CAS No.101220-35-3

CAS: 101220-35-3 Cat. No.: E1298247 Peso molecular: 276.34 PubChem CID: 5388631

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN(C)C1=CC=C(C=C1)C=C(C#N)C(=O)C2=CC=CC=C2
• IUPAC Name: (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
• InChIKey: ZDFLQGAJFFWSSF-FOWTUZBSSA-N
• INCHI: 1S/C18H16N2O/c1-20(2)17-10-8-14(9-11-17)12-16(13-19)18(21)15-6-4-3-5-7-15/h3-12H,1-2H3/b16-12+
• Isómeros SMILES: CN(C)C1=CC=C(C=C1)/C=C(\C#N)/C(=O)C2=CC=CC=C2
• PubChem CID: 5388631
• Peso molecular: 276.34

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: Dialkylarylamines Benzoyl derivatives Aryl ketones Aniline and substituted anilines Alpha-branched alpha,beta-unsaturated ketones Enones Acryloyl compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Benzoyl - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Aryl ketone - Monocyclic benzene moiety - Alpha-branched alpha,beta-unsaturated-ketone - Benzenoid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Ketone - Tertiary amine - Nitrile - Carbonitrile - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Amine - 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: 276.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 276.126 Da
• Monoisotopic Mass: 276.126 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 429.000
• 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