(2E)-1-(2-hydroxy-5-methylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 191865
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c1(C(=O)/C=C/c2c(OC)cccc2)c(ccc(c1)C)O
• Canonical SMILES: COc1ccccc1/C=C/C(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C17H16O3/c1-12-7-9-15(18)14(11-12)16(19)10-8-13-5-3-4-6-17(13)20-2/h3-11,18H,1-2H3/b10-8+
• InChIKey: VDPFEWCCQGZHGE-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2-hydroxy-5-methylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(2-hydroxy-5-methylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164247775
• PubChem CID: 5736177

CALCULATED PROPERTIES

• Acid pKa: 8.546288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5921226
• LogD (pH = 7.4): 4.562767
• Log P: 4.59251
• Molar Refractivity: 80.3623 cm^3
• Polarizability: 30.222889 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