methyl 4-{[(6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}benzoate , CAS No.329709-41-3

CAS: 329709-41-3 Cat. No.: M973895 Peso molecular: 420.800

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC=C(C=C1)COC2=C(C=C3C(=CC(=O)OC3=C2)C4=CC=CC=C4)Cl
• IUPAC Name: methyl 4-[(6-chloro-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoate
• InChIKey: XBDNBCQTDLLLTO-UHFFFAOYSA-N
• INCHI: 1S/C24H17ClO5/c1-28-24(27)17-9-7-15(8-10-17)14-29-22-13-21-19(11-20(22)25)18(12-23(26)30-21)16-5-3-2-4-6-16/h2-13H,14H2,1H3
• Peso molecular: 420.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Neoflavonoids
      • Subclass Neoflavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Neoflavonoids
• Subclass: Neoflavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Neoflavones
• Alternative Parents: Coumarins and derivatives Benzoic acid esters 1-benzopyrans Benzoyl derivatives Pyranones and derivatives Alkyl aryl ethers Aryl chlorides Methyl esters Heteroaromatic compounds Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylcoumarin - Coumarin - Benzoate ester - Benzopyran - 1-benzopyran - Benzoic acid or derivatives - Benzoyl - Pyranone - Alkyl aryl ether - Benzenoid - Aryl chloride - Pyran - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Methyl ester - Lactone - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Ether - Organic oxide - Organohalogen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton.
• 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

Propiedades químicas y físicas

• Peso molecular: 420.800 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 420.076 Da
• Monoisotopic Mass: 420.076 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 648.000
• 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