1-{3-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl}ethan-1-one

• ChemBase ID: 240745
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: c1(C(=O)C)cc(/C=C/c2cc(cc(c2)OC)OC)ccc1
• Canonical SMILES: COc1cc(/C=C/c2cccc(c2)C(=O)C)cc(c1)OC
• InChI: InChI=1S/C18H18O3/c1-13(19)16-6-4-5-14(9-16)7-8-15-10-17(20-2)12-18(11-15)21-3/h4-12H,1-3H3
• InChIKey: GELYZNRTVZTVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl}ethanone
• Synonyms: 1-{3-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl}ethan-1-one

Database IDs

• MDL Number: MFCD22392206
• PubChem SID: 164296655
• PubChem CID: 71756619

CALCULATED PROPERTIES

• Acid pKa: 16.055357
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5553918
• LogD (pH = 7.4): 3.5553918
• Log P: 3.5553918
• Molar Refractivity: 84.842 cm^3
• Polarizability: 32.289524 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.281

Product Information

• Purity: 95%