7,4'-Dibenzyl Daidzein - ≥95% , CAS No.1179998-29-8

CAS: 1179998-29-8 Cat. No.: D1239727 Molecular Weight: 434.48 PubChem CID: 71315932

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)OCC5=CC=CC=C5
• IUPAC Name: 7-phenylmethoxy-3-(4-phenylmethoxyphenyl)chromen-4-one
• InChIKey: MVQWSXAAXGFMND-UHFFFAOYSA-N
• INCHI: 1S/C29H22O4/c30-29-26-16-15-25(32-19-22-9-5-2-6-10-22)17-28(26)33-20-27(29)23-11-13-24(14-12-23)31-18-21-7-3-1-4-8-21/h1-17,20H,18-19H2
• Isomeric SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)OCC5=CC=CC=C5
• PubChem CID: 71315932
• Molecular Weight: 434.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflav-2-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflav-2-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavones
• Alternative Parents: Chromones Phenoxy compounds Phenol ethers Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavone - Chromone - Benzopyran - 1-benzopyran - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Oxacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
• 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: 434.500 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 434.152 Da
• Monoisotopic Mass: 434.152 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 653.000
• 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