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

• ChemBase ID: 82840
• Molecular Formular: C19H18O3S
• Molecular Mass: 326.40942
• Monoisotopic Mass: 326.09766544
• SMILES: s1c(ccc1C#CC(O)(C)C)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C19H18O3S/c1-19(2,21)13-12-16-9-11-18(23-16)17(20)10-6-14-4-7-15(22-3)8-5-14/h4-11,21H,1-3H3
• InChIKey: UMZPMYMOXIMCOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00203751
• PubChem SID: 162069959
• PubChem CID: 5379034

CALCULATED PROPERTIES

• Acid pKa: 13.6416645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1816206
• LogD (pH = 7.4): 4.1816206
• Log P: 4.1816206
• Molar Refractivity: 91.519 cm^3
• Polarizability: 35.239277 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true