4-(2-(Phenylacetyl)benzoyl)morpholine , CAS No.51107-07-4

CAS: 51107-07-4 Cat. No.: P981198 Peso molecular: 309.36 Número EC: 668-521-1 PubChem CID: 670683

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1COCCN1C(=O)C2=CC=CC=C2C(=O)CC3=CC=CC=C3
• IUPAC Name: 1-[2-(morpholine-4-carbonyl)phenyl]-2-phenylethanone
• InChIKey: ZIQYSRRHIMGJSI-UHFFFAOYSA-N
• INCHI: 1S/C19H19NO3/c21-18(14-15-6-2-1-3-7-15)16-8-4-5-9-17(16)19(22)20-10-12-23-13-11-20/h1-9H,10-14H2
• Isómeros SMILES: C1COCCN1C(=O)C2=CC=CC=C2C(=O)CC3=CC=CC=C3
• PubChem CID: 670683
• Peso molecular: 309.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Alkyl-phenylketones Morpholine carboxylic acids and derivatives Benzamides Benzoyl derivatives Aryl alkyl ketones Tertiary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Stilbene - Alkyl-phenylketone - Benzamide - Benzoic acid or derivatives - Phenylketone - Morpholine-4-carboxylic acid or derivatives - Benzoyl - Aryl alkyl ketone - Aryl ketone - Monocyclic benzene moiety - Morpholine - Benzenoid - Oxazinane - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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: 309.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 309.136 Da
• Monoisotopic Mass: 309.136 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 411.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1