4-methyl-2-oxo-3-phenyl-2H-chromen-7-yl acetate , CAS No.75200-57-6

CAS: 75200-57-6 Cat. No.: M961302 Molecular Weight: 294.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)OC2=C1C=CC(=C2)OC(=O)C)C3=CC=CC=C3
• IUPAC Name: (4-methyl-2-oxo-3-phenylchromen-7-yl) acetate
• InChIKey: OEIICEKXTCMHPV-UHFFFAOYSA-N
• INCHI: 1S/C18H14O4/c1-11-15-9-8-14(21-12(2)19)10-16(15)22-18(20)17(11)13-6-4-3-5-7-13/h3-10H,1-2H3
• Molecular Weight: 294.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflav-3-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflav-3-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflav-3-enones
• Alternative Parents: Coumarins and derivatives 1-benzopyrans Pyranones and derivatives Benzene and substituted derivatives Heteroaromatic compounds Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflav-3-enone skeleton - Coumarin - Benzopyran - 1-benzopyran - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflav-3-enones. These are flavonoids with a structure based on an isoflav-3-ene skeleton bearing an oxo-group at position C2.
• 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: 294.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 294.089 Da
• Monoisotopic Mass: 294.089 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 487.000
• 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