2',3'-Dimethoxyflavone , CAS No.2554-84-9

CAS: 2554-84-9 Cat. No.: D1311443 PubChem CID: 676033

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: COC1=CC=CC(=C1OC)C2=CC(=O)C3=CC=CC=C3O2
• IUPAC Name: 2-(2,3-dimethoxyphenyl)chromen-4-one
• InChIKey: OHEGMEUWGGBBHR-UHFFFAOYSA-N
• INCHI: 1S/C17H14O4/c1-19-15-9-5-7-12(17(15)20-2)16-10-13(18)11-6-3-4-8-14(11)21-16/h3-10H,1-2H3
• Isomere SMILES: COC1=CC=CC(=C1OC)C2=CC(=O)C3=CC=CC=C3O2
• Alternative CAS-Nummer: 2554-84-9
• PubChem CID: 676033

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 3'-O-methylated flavonoids
• Alternative Parents: 2'-O-methylated flavonoids Flavones Chromones Dimethoxybenzenes Phenoxy compounds Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2p-methoxyflavonoid-skeleton - 3p-methoxyflavonoid-skeleton - Flavone - Chromone - Benzopyran - 1-benzopyran - Dimethoxybenzene - O-dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Pyranone - Alkyl aryl ether - Pyran - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Ether - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 282.290 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 282.089 Da
• Monoisotopic Mass: 282.089 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 417.000
• 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