N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-phenylpropanamide - ≥95% , CAS No.301157-17-5

CAS: 301157-17-5 Cat. No.: N1042783 Peso molecular: 297.300

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1COC2=C(O1)C=CC(=C2)NC(=O)CC(=O)C3=CC=CC=C3
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-phenylpropanamide
• InChIKey: LWCTWRQSZXCWDE-UHFFFAOYSA-N
• INCHI: 1S/C17H15NO4/c19-14(12-4-2-1-3-5-12)11-17(20)18-13-6-7-15-16(10-13)22-9-8-21-15/h1-7,10H,8-9,11H2,(H,18,20)
• Peso molecular: 297.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzo-1,4-dioxanes N-arylamides Benzoyl derivatives Aryl alkyl ketones Alkyl aryl ethers Para dioxins Fatty amides 1,3-dicarbonyl compounds Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Benzo-1,4-dioxane - Benzodioxane - Benzoyl - Aryl alkyl ketone - N-arylamide - Alkyl aryl ether - Monocyclic benzene moiety - Fatty acyl - Fatty amide - Benzenoid - 1,3-dicarbonyl compound - Para-dioxin - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 297.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 297.1 Da
• Monoisotopic Mass: 297.1 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 405.000
• 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