(2E)-3-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 119600
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: C(=C\c1cc(c(cc1)OC)OC)/C(=O)c1ccc(cc1)O
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(cc2)O)ccc1OC
• InChI: InChI=1S/C17H16O4/c1-20-16-10-4-12(11-17(16)21-2)3-9-15(19)13-5-7-14(18)8-6-13/h3-11,18H,1-2H3/b9-3+
• InChIKey: UNWOWTCKYWIPPH-YCRREMRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
• Synonyms: (E)-3-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 162108078
• PubChem CID: 5930244

CALCULATED PROPERTIES

• Acid pKa: 7.873238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2695944
• LogD (pH = 7.4): 3.1464562
• Log P: 3.2714174
• Molar Refractivity: 81.7843 cm^3
• Polarizability: 30.967003 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true