N-(5-benzoyl-6-methyl-2-oxo-2H-pyran-3-yl)-4-methoxybenzenecarboxamide , CAS No.338404-96-9

CAS: 338404-96-9 Cat. No.: N945722 Molecular Weight: 363.37 PubChem CID: 1473622

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C(=O)O1)NC(=O)C2=CC=C(C=C2)OC)C(=O)C3=CC=CC=C3
• IUPAC Name: N-(5-benzoyl-6-methyl-2-oxopyran-3-yl)-4-methoxybenzamide
• InChIKey: QIJKVQQIGWSIRT-UHFFFAOYSA-N
• INCHI: 1S/C21H17NO5/c1-13-17(19(23)14-6-4-3-5-7-14)12-18(21(25)27-13)22-20(24)15-8-10-16(26-2)11-9-15/h3-12H,1-2H3,(H,22,24)
• Isomeric SMILES: CC1=C(C=C(C(=O)O1)NC(=O)C2=CC=C(C=C2)OC)C(=O)C3=CC=CC=C3
• PubChem CID: 1473622
• Molecular Weight: 363.37

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: Benzamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Lactones Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Benzamide - Benzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyranone - Benzenoid - Monocyclic benzene moiety - Pyran - Heteroaromatic compound - Lactone - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic 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: 363.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 363.111 Da
• Monoisotopic Mass: 363.111 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 664.000
• 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