2H-1-Benzopyran-2-one，3-benzoyl-7-(diethylamino)- - ≥95% , CAS No.77016-78-5

CAS: 77016-78-5 Cat. No.: H769732 Molecular Weight: 321.3698 EC Number: 112-100-2

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)C3=CC=CC=C3
• InChIKey: CPVJWBWVJUAOMV-UHFFFAOYSA-N
• INCHI: 1S/C20H19NO3/c1-3-21(4-2)16-11-10-15-12-17(20(23)24-18(15)13-16)19(22)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3
• Isomeric SMILES: CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)C3=CC=CC=C3
• Molecular Weight: 321.3698

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Coumarins and derivatives 1-benzopyrans Dialkylarylamines Benzoyl derivatives Pyranones and derivatives Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Coumarin - Benzopyran - 1-benzopyran - Benzoyl - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Tertiary amine - Oxacycle - Organoheterocyclic compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl 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

Chemical and Physical Properties

• Molecular Weight: 321.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 321.136 Da
• Monoisotopic Mass: 321.136 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 503.000
• 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