7-(benzyloxy)-3-[4-(benzyloxy)phenyl]-4H-chromen-4-one

• ChemBase ID: 166945
• Molecular Formular: C29H22O4
• Molecular Mass: 434.48258
• Monoisotopic Mass: 434.15180918
• SMILES: c1(ccc2c(c1)occ(c2=O)c1ccc(cc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=c1c(coc2c1ccc(c2)OCc1ccccc1)c1ccc(cc1)OCc1ccccc1
• InChI: 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
• InChIKey: MVQWSXAAXGFMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-3-[4-(benzyloxy)phenyl]-4H-chromen-4-one
• IUPAC Traditional name: 7-(benzyloxy)-3-[4-(benzyloxy)phenyl]chromen-4-one
• Synonyms: 7-(Phenylmethoxy)-3-[4-(phenylmethoxy)phenyl]-1-benzopyran-4-one; 7-(benzyloxy)-3-[4-(benzyloxy)phenyl]-1-benzopyran-4-one; 7,4'-Dibenzyl Daidzein

Database IDs

• CAS Number: 1179998-29-8
• PubChem SID: 162261078
• PubChem CID: 71315932

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.471172
• LogD (pH = 7.4): 6.471172
• Log P: 6.471172
• Molar Refractivity: 127.8918 cm^3
• Polarizability: 49.5093 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate
• Apperance: Colourless Solid

DETAILS

Toronto Research Chemicals - D422725

Protected Daidzein