1-[3,4-bis(benzyloxy)phenyl]propan-2-one

• ChemBase ID: 166919
• Molecular Formular: C23H22O3
• Molecular Mass: 346.41898
• Monoisotopic Mass: 346.15689456
• SMILES: c1(c(ccc(c1)CC(=O)C)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CC(=O)Cc1ccc(c(c1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C23H22O3/c1-18(24)14-21-12-13-22(25-16-19-8-4-2-5-9-19)23(15-21)26-17-20-10-6-3-7-11-20/h2-13,15H,14,16-17H2,1H3
• InChIKey: QZEBYHONTLWPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,4-bis(benzyloxy)phenyl]propan-2-one
• IUPAC Traditional name: 1-[3,4-bis(benzyloxy)phenyl]propan-2-one
• Synonyms: 1-[3,4-Bis(phenylmethoxy)phenyl]-2-propanone; 3’,4’-Dibenzyloxyphenylacetone; 3',4'-Dibenzyloxy-1-phenyl-2-propanone

Database IDs

• CAS Number: 62932-76-7
• PubChem SID: 162261052
• PubChem CID: 18996355

CALCULATED PROPERTIES

• Acid pKa: 15.46193
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0742235
• LogD (pH = 7.4): 5.0742235
• Log P: 5.0742235
• Molar Refractivity: 103.0683 cm^3
• Polarizability: 40.16639 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate
• Apperance: Pink Solid

DETAILS

Toronto Research Chemicals - D418030

Intermediate in the preparation of 3,4-Methylenedioxymethamphetamine and its metabolites.