(2E)-1-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 223447
• Molecular Formular: C20H22O6
• Molecular Mass: 358.38508
• Monoisotopic Mass: 358.14163842
• SMILES: c1(c(cc(/C=C/C(=O)c2cc(c(cc2)OC)OC)cc1OC)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C20H22O6/c1-22-16-9-7-14(12-17(16)23-2)15(21)8-6-13-10-18(24-3)20(26-5)19(11-13)25-4/h6-12H,1-5H3/b8-6+
• InChIKey: ZKYRYELHPFTZTI-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164279357
• PubChem CID: 5724738

CALCULATED PROPERTIES

• Acid pKa: 16.851341
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.101969
• LogD (pH = 7.4): 3.101969
• Log P: 3.101969
• Molar Refractivity: 99.193 cm^3
• Polarizability: 37.931366 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds