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

• ChemBase ID: 83792
• Molecular Formular: C29H24O3
• Molecular Mass: 420.49906
• Monoisotopic Mass: 420.17254463
• SMILES: O(c1cc(ccc1C(=O)/C=C/c1ccccc1)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1OCc1ccccc1)OCc1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C29H24O3/c30-28(19-16-23-10-4-1-5-11-23)27-18-17-26(31-21-24-12-6-2-7-13-24)20-29(27)32-22-25-14-8-3-9-15-25/h1-20H,21-22H2
• InChIKey: XHJLHHXYYUYSIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,4-bis(benzyloxy)phenyl]-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-[2,4-bis(benzyloxy)phenyl]-3-phenylprop-2-en-1-one
• Synonyms: 1-[2,4-di(benzyloxy)phenyl]-3-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00180060
• PubChem SID: 162070909
• PubChem CID: 5709321

CALCULATED PROPERTIES

• Acid pKa: 16.596075
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.023929
• LogD (pH = 7.4): 7.023929
• Log P: 7.023929
• Molar Refractivity: 129.0286 cm^3
• Polarizability: 49.6184 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false