(2E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one

• ChemBase ID: 192185
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c1(c(cc(cc1)OC)O)C(=O)/C=C/c1ccc(cc1)C
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C17H16O3/c1-12-3-5-13(6-4-12)7-10-16(18)15-9-8-14(20-2)11-17(15)19/h3-11,19H,1-2H3/b10-7+
• InChIKey: RJXHSDFJYBWDGV-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164248095
• PubChem CID: 5736268

CALCULATED PROPERTIES

• Acid pKa: 8.104904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.591441
• LogD (pH = 7.4): 4.514965
• Log P: 4.59251
• Molar Refractivity: 80.3623 cm^3
• Polarizability: 30.221285 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds