2-(4-methoxyphenyl)-2-oxo-1-phenylethyl 4-oxo-4-phenylbutanoate

• ChemBase ID: 191780
• Molecular Formular: C25H22O5
• Molecular Mass: 402.43918
• Monoisotopic Mass: 402.1467238
• SMILES: C(=O)(C(OC(=O)CCC(=O)c1ccccc1)c1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C(c1ccccc1)OC(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C25H22O5/c1-29-21-14-12-19(13-15-21)24(28)25(20-10-6-3-7-11-20)30-23(27)17-16-22(26)18-8-4-2-5-9-18/h2-15,25H,16-17H2,1H3
• InChIKey: SHWSQOUBSYDQBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2-oxo-1-phenylethyl 4-oxo-4-phenylbutanoate
• IUPAC Traditional name: 2-(4-methoxyphenyl)-2-oxo-1-phenylethyl 4-oxo-4-phenylbutanoate

Database IDs

• PubChem SID: 164247690
• PubChem CID: 3806576

CALCULATED PROPERTIES

• Acid pKa: 12.29008
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5126305
• LogD (pH = 7.4): 4.512625
• Log P: 4.5126305
• Molar Refractivity: 112.846 cm^3
• Polarizability: 43.94341 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds