Alfalone , CAS No.970-48-9

CAS: 970-48-9 Cat. No.: A1030749 PubChem CID: 12132870

Storage

Room temperature

Spezifikationen

Storage

Room temperature

Aktionsart

INHIBITOR

Namen und Kennungen

Kanonisches Lächeln

COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)O)OC

IUPAC Name

6-hydroxy-7-methoxy-3-(4-methoxyphenyl)chromen-4-one

InChIKey

CQULNEWSZBPFNL-UHFFFAOYSA-N

INCHI

1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-16(21-2)14(18)7-12(15)17(13)19/h3-9,18H,1-2H3

Isomere SMILES

COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)O)OC

Alternative CAS-Nummer

970-48-9

PubChem CID

12132870

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Isoflavonoids
      • Subclass O-methylated isoflavonoids
        • Ebene5 7-O-methylated isoflavonoids
          • Ebene6 7-O-methylisoflavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: 7-O-methylated isoflavonoids
• Direct Parent: 7-O-methylisoflavones
• Alternative Parents: 4'-O-methylisoflavones Isoflavones Hydroxyisoflavonoids Chromones Phenoxy compounds Methoxybenzenes Anisoles Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4p-o-methylisoflavone - 7-o-methylisoflavone - Hydroxyisoflavonoid - Isoflavone - Chromone - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Ether - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.
• External Descriptors: Isoflavonoids

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: 298.290 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 298.084 Da
• Monoisotopic Mass: 298.084 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 438.000
• 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