2-benzyl-1-[4-(benzyloxy)-2-hydroxy-5-methoxyphenyl]-3-phenylpropan-1-one

• ChemBase ID: 172891
• Molecular Formular: C30H28O4
• Molecular Mass: 452.54092
• Monoisotopic Mass: 452.19875938
• SMILES: c1(c(cc(c(c1)O)C(=O)C(Cc1ccccc1)Cc1ccccc1)OC)OCc1ccccc1
• Canonical SMILES: COc1cc(c(cc1OCc1ccccc1)O)C(=O)C(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C30H28O4/c1-33-28-19-26(27(31)20-29(28)34-21-24-15-9-4-10-16-24)30(32)25(17-22-11-5-2-6-12-22)18-23-13-7-3-8-14-23/h2-16,19-20,25,31H,17-18,21H2,1H3
• InChIKey: MKAVQYAVRNPSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1-[4-(benzyloxy)-2-hydroxy-5-methoxyphenyl]-3-phenylpropan-1-one
• IUPAC Traditional name: 2-benzyl-1-[4-(benzyloxy)-2-hydroxy-5-methoxyphenyl]-3-phenylpropan-1-one
• Synonyms: 4-Methoxy-5-benzoyloxy-2-bis-benzylethanonephenol

Database IDs

• PubChem SID: 164228801
• PubChem CID: 71750061

CALCULATED PROPERTIES

• Acid pKa: 10.471237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.6867213
• LogD (pH = 7.4): 7.6863604
• Log P: 7.686726
• Molar Refractivity: 134.5741 cm^3
• Polarizability: 52.19788 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - M261090

Intermediate in the synthesis of Glycitein (G635400).