N-(7-(4-Bromobenzoyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acetamide , CAS No.353487-72-6

CAS: 353487-72-6 Cat. No.: N938123 Molecular Weight: 376.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC2=C(C=C1C(=O)C3=CC=C(C=C3)Br)OCCO2
• IUPAC Name: N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide
• InChIKey: ZCNMCMKOFQQHHO-UHFFFAOYSA-N
• INCHI: 1S/C17H14BrNO4/c1-10(20)19-14-9-16-15(22-6-7-23-16)8-13(14)17(21)11-2-4-12(18)5-3-11/h2-5,8-9H,6-7H2,1H3,(H,19,20)
• Molecular Weight: 376.200

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 Bromobenzenes Alkyl aryl ethers Aryl bromides Para dioxins Acetamides Vinylogous amides Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Benzo-1,4-dioxane - Benzodioxane - N-acetylarylamine - Benzoyl - Aryl ketone - N-arylamide - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Para-dioxin - Acetamide - Vinylogous amide - Secondary carboxylic acid amide - Ketone - Carboxamide group - Oxacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organonitrogen compound - Carbonyl group - Organohalogen compound - Organic nitrogen compound - Organobromide - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen 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: 376.200 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 375.011 Da
• Monoisotopic Mass: 375.011 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 450.000
• 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