(2E)-1-(2,4-dimethoxy-6-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 222917
• Molecular Formular: C20H22O5
• Molecular Mass: 342.38568
• Monoisotopic Mass: 342.1467238
• SMILES: c1(c(cc(cc1C)OC)OC)C(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(C)c(c(c1)OC)C(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H22O5/c1-13-10-15(22-2)12-19(25-5)20(13)16(21)8-6-14-7-9-17(23-3)18(11-14)24-4/h6-12H,1-5H3/b8-6+
• InChIKey: NDSTWGBLFZTKBG-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2,4-dimethoxy-6-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(2,4-dimethoxy-6-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164278827
• PubChem CID: 12195770

CALCULATED PROPERTIES

• Acid pKa: 16.765343
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7730618
• LogD (pH = 7.4): 3.7730618
• Log P: 3.7730618
• Molar Refractivity: 97.771 cm^3
• Polarizability: 37.16752 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds