1-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-en-1-one

• ChemBase ID: 86038
• Molecular Formular: C18H18O5S
• Molecular Mass: 346.39752
• Monoisotopic Mass: 346.08749468
• SMILES: s1c(c(C2OCCO2)cc1)/C=C/C(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)/C=C/c1sccc1C1OCCO1
• InChI: InChI=1S/C18H18O5S/c1-20-15-5-3-12(11-16(15)21-2)14(19)4-6-17-13(7-10-24-17)18-22-8-9-23-18/h3-7,10-11,18H,8-9H2,1-2H3
• InChIKey: XPASXBWDCXZOIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-en-1-one
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-en-1-one
• Synonyms: 1-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxolan-2-yl)-2-thienyl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00096840
• PubChem SID: 162073154
• PubChem CID: 5712438

CALCULATED PROPERTIES

• Acid pKa: 15.380794
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4710186
• LogD (pH = 7.4): 3.4710186
• Log P: 3.4710186
• Molar Refractivity: 92.0725 cm^3
• Polarizability: 35.22817 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true