6-Chloro-2-(3-methoxyphenyl)-4H-1-benzopyran-4-one , CAS No.88952-75-4

CAS: 88952-75-4 Cat. No.: C1231028 Peso molecular: 286.71 PubChem CID: 13190874

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC(=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)Cl
• IUPAC Name: 6-chloro-2-(3-methoxyphenyl)chromen-4-one
• InChIKey: MTXCAHZXOPLPAR-UHFFFAOYSA-N
• INCHI: 1S/C16H11ClO3/c1-19-12-4-2-3-10(7-12)16-9-14(18)13-8-11(17)5-6-15(13)20-16/h2-9H,1H3
• Isómeros SMILES: COC1=CC=CC(=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)Cl
• PubChem CID: 13190874
• Peso molecular: 286.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Flavonoids
      • Subclass O-methylated flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 3'-O-methylated flavonoids
• Alternative Parents: Flavones Chromones Phenoxy compounds Methoxybenzenes Anisoles Pyranones and derivatives Alkyl aryl ethers Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3p-methoxyflavonoid-skeleton - Flavone - Chromone - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Pyranone - Aryl chloride - Pyran - Benzenoid - Monocyclic benzene moiety - Aryl halide - Heteroaromatic compound - Oxacycle - Organoheterocyclic compound - Ether - Organooxygen compound - Organic oxide - Organic oxygen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone.
• 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: 286.710 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 286.04 Da
• Monoisotopic Mass: 286.04 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 407.000
• 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