1-[2-(benzyloxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 83812
• Molecular Formular: C25H24O5
• Molecular Mass: 404.45506
• Monoisotopic Mass: 404.16237387
• SMILES: O(c1ccccc1C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccccc2OCc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C25H24O5/c1-27-23-15-19(16-24(28-2)25(23)29-3)13-14-21(26)20-11-7-8-12-22(20)30-17-18-9-5-4-6-10-18/h4-16H,17H2,1-3H3
• InChIKey: NOLULOSBETUJKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-[2-(benzyloxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• Synonyms: 1-[2-(benzyloxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00180083
• PubChem SID: 162070929
• PubChem CID: 5368696

CALCULATED PROPERTIES

• Acid pKa: 16.317287
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.984113
• LogD (pH = 7.4): 4.984113
• Log P: 4.984113
• Molar Refractivity: 117.3424 cm^3
• Polarizability: 44.99665 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true