N-(7-Benzoyl-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acetamide , CAS No.243133-81-5

CAS: 243133-81-5 Cat. No.: N1019676 Molecular Weight: 297.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC2=C(C=C1C(=O)C3=CC=CC=C3)OCCO2
• IUPAC Name: N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• InChIKey: JKZWUEPATKKPQE-UHFFFAOYSA-N
• INCHI: 1S/C17H15NO4/c1-11(19)18-14-10-16-15(21-7-8-22-16)9-13(14)17(20)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,18,19)
• Molecular Weight: 297.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Benzo-1,4-dioxanes N-acetylarylamines Benzoyl derivatives Alkyl aryl ethers Para dioxins Vinylogous amides Acetamides Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Benzo-1,4-dioxane - Benzodioxane - N-acetylarylamine - Benzoyl - N-arylamide - Aryl ketone - Alkyl aryl ether - Para-dioxin - Acetamide - Vinylogous amide - Carboxamide group - Ketone - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

Chemical and Physical Properties

• Molecular Weight: 297.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• 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: 419.000
• 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