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

• ChemBase ID: 162173
• Molecular Formular: C37H34O4
• Molecular Mass: 542.66346
• Monoisotopic Mass: 542.24570957
• SMILES: c1(c(cc(c(c1)OCc1ccccc1)C(=O)C(Cc1ccccc1)Cc1ccccc1)OC)OCc1ccccc1
• Canonical SMILES: COc1cc(c(cc1OCc1ccccc1)OCc1ccccc1)C(=O)C(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C37H34O4/c1-39-35-24-33(37(38)32(22-28-14-6-2-7-15-28)23-29-16-8-3-9-17-29)34(40-26-30-18-10-4-11-19-30)25-36(35)41-27-31-20-12-5-13-21-31/h2-21,24-25,32H,22-23,26-27H2,1H3
• InChIKey: UJAMPNAOHMKELN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1-[2,4-bis(benzyloxy)-5-methoxyphenyl]-3-phenylpropan-1-one
• IUPAC Traditional name: 2-benzyl-1-[2,4-bis(benzyloxy)-5-methoxyphenyl]-3-phenylpropan-1-one
• Synonyms: 5-(Bis-benzyl)ethanone-2,4-bis(phenylmethoxy)anisole

Database IDs

• PubChem SID: 162256308
• PubChem CID: 71314030

CALCULATED PROPERTIES

• Acid pKa: 16.987288
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.907093
• LogD (pH = 7.4): 8.907093
• Log P: 8.907093
• Molar Refractivity: 163.669 cm^3
• Polarizability: 63.741 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - B410820

Intermediate in the synthesis of Glycitein (G635400).