3-(2,5-dimethoxy-4-methylphenyl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 85220
• Molecular Formular: C20H22O5
• Molecular Mass: 342.38568
• Monoisotopic Mass: 342.1467238
• SMILES: O=C(c1c(ccc(c1)OC)OC)/C=C/c1c(cc(c(c1)OC)C)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)/C=C/c1cc(OC)c(cc1OC)C)OC
• InChI: InChI=1S/C20H22O5/c1-13-10-20(25-5)14(11-19(13)24-4)6-8-17(21)16-12-15(22-2)7-9-18(16)23-3/h6-12H,1-5H3
• InChIKey: DHFCLNKMKWPKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxy-4-methylphenyl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2,5-dimethoxy-4-methylphenyl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
• Synonyms: 3-(2,5-dimethoxy-4-methylphenyl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00832233
• PubChem SID: 162072336
• PubChem CID: 5712202

CALCULATED PROPERTIES

• Acid pKa: 15.723246
• 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: 37.166668 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true