1-(4-chlorophenyl)-3-[5-(4-methoxyphenyl)thiophen-2-yl]prop-2-en-1-one

• ChemBase ID: 86167
• Molecular Formular: C20H15ClO2S
• Molecular Mass: 354.8499
• Monoisotopic Mass: 354.0481284
• SMILES: s1c(ccc1/C=C/C(=O)c1ccc(cc1)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(s1)/C=C/C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H15ClO2S/c1-23-17-8-4-15(5-9-17)20-13-11-18(24-20)10-12-19(22)14-2-6-16(21)7-3-14/h2-13H,1H3
• InChIKey: XSFGGWFPFDWYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-[5-(4-methoxyphenyl)thiophen-2-yl]prop-2-en-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-[5-(4-methoxyphenyl)thiophen-2-yl]prop-2-en-1-one
• Synonyms: 1-(4-chlorophenyl)-3-[5-(4-methoxyphenyl)-2-thienyl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00816556
• PubChem SID: 162073283
• PubChem CID: 6266185

CALCULATED PROPERTIES

• Acid pKa: 15.673123
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.893512
• LogD (pH = 7.4): 5.893512
• Log P: 5.893512
• Molar Refractivity: 99.9552 cm^3
• Polarizability: 39.32232 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false