3-(4-(Dimethylamino)phenyl)-1-(4-nitrophenyl)prop-2-en-1-one - ≥98% , CAS No.20431-58-7

CAS: 20431-58-7 Cat. No.: D1052301 Peso molecular: 296.32 PubChem CID: 5702885

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CN(C)C1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: (E)-3-[4-(dimethylamino)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
• InChIKey: QIJHFXFAZCYBGP-LFYBBSHMSA-N
• INCHI: 1S/C17H16N2O3/c1-18(2)15-8-3-13(4-9-15)5-12-17(20)14-6-10-16(11-7-14)19(21)22/h3-12H,1-2H3/b12-5+
• Isómeros SMILES: CN(C)C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
• PubChem CID: 5702885
• Peso molecular: 296.32

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: Nitrobenzenes Styrenes Nitroaromatic compounds Dialkylarylamines Benzoyl derivatives Aryl ketones Aniline and substituted anilines Enones Acryloyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Nitrobenzene - Benzoyl - Styrene - Tertiary aliphatic/aromatic amine - Nitroaromatic compound - Aryl ketone - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Alpha,beta-unsaturated ketone - Acryloyl-group - Enone - Organic nitro compound - Tertiary amine - Ketone - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Amine - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - 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: 296.320 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 296.116 Da
• Monoisotopic Mass: 296.116 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 412.000
• 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