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

• ChemBase ID: 166918
• Molecular Formular: C23H22O3
• Molecular Mass: 346.41898
• Monoisotopic Mass: 346.15689456
• SMILES: c1(c(ccc(c1)C(=O)CC)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CCC(=O)c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C23H22O3/c1-2-21(24)20-13-14-22(25-16-18-9-5-3-6-10-18)23(15-20)26-17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3
• InChIKey: AILHVGGPNJQTKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17269-65-7
• PubChem SID: 162261051
• PubChem CID: 4997169

CALCULATED PROPERTIES

• Acid pKa: 16.721437
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3650327
• LogD (pH = 7.4): 5.3650327
• Log P: 5.3650327
• Molar Refractivity: 103.2393 cm^3
• Polarizability: 40.14724 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Off-White Semi-Solid
• Melting Point: 51-52°C