(2E)-1-[4-(benzyloxy)phenyl]-3-(dimethylamino)prop-2-en-1-one , CAS No.693793-33-8

CAS: 693793-33-8 Cat. No.: E1002677 PubChem CID: 10107763

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN(C)C=CC(=O)C1=CC=C(C=C1)OCC2=CC=CC=C2
• IUPAC Name: (E)-3-(dimethylamino)-1-(4-phenylmethoxyphenyl)prop-2-en-1-one
• InChIKey: NVNTWLKFIWLXKS-OUKQBFOZSA-N
• INCHI: 1S/C18H19NO2/c1-19(2)13-12-18(20)16-8-10-17(11-9-16)21-14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3/b13-12+
• Isómeros SMILES: CN(C)/C=C/C(=O)C1=CC=C(C=C1)OCC2=CC=CC=C2
• PubChem CID: 10107763

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Benzoyl derivatives Aryl ketones Alkyl aryl ethers Vinylogous amides Enones Acryloyl compounds Trialkylamines Enamines Allylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzoyl - Aryl ketone - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Acryloyl-group - Enone - Vinylogous amide - Alpha,beta-unsaturated ketone - Tertiary aliphatic amine - Tertiary amine - Ketone - Allylamine - Enamine - Ether - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Amine - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 281.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 281.142 Da
• Monoisotopic Mass: 281.142 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 337.000
• 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