1-(4-methoxyphenyl)-3-(3-phenoxythiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 82882
• Molecular Formular: C20H16O3S
• Molecular Mass: 336.40424
• Monoisotopic Mass: 336.08201537
• SMILES: s1c(c(cc1)Oc1ccccc1)/C=C/C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1sccc1Oc1ccccc1
• InChI: InChI=1S/C20H16O3S/c1-22-16-9-7-15(8-10-16)18(21)11-12-20-19(13-14-24-20)23-17-5-3-2-4-6-17/h2-14H,1H3
• InChIKey: RMKRIECRQAFWAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-3-(3-phenoxythiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-3-(3-phenoxythiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-(4-methoxyphenyl)-3-(3-phenoxy-2-thienyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00219684
• PubChem SID: 162070001
• PubChem CID: 5709058

CALCULATED PROPERTIES

• Acid pKa: 15.354649
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1458225
• LogD (pH = 7.4): 5.1458225
• Log P: 5.1458225
• Molar Refractivity: 96.4709 cm^3
• Polarizability: 36.823895 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false