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

• ChemBase ID: 185783
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: C(=C\c1c(O)cccc1)/C(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)/C=C/c1ccccc1O
• InChI: InChI=1S/C17H16O4/c1-20-16-10-8-13(11-17(16)21-2)15(19)9-7-12-5-3-4-6-14(12)18/h3-11,18H,1-2H3/b9-7+
• InChIKey: HRNFCBLCRKYODN-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241693
• PubChem CID: 6285117

CALCULATED PROPERTIES

• Acid pKa: 8.85855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2712286
• LogD (pH = 7.4): 3.2566564
• Log P: 3.2714174
• Molar Refractivity: 81.7843 cm^3
• Polarizability: 30.969349 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds