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

• ChemBase ID: 82921
• Molecular Formular: C23H24O2S
• Molecular Mass: 364.50046
• Monoisotopic Mass: 364.14970101
• SMILES: s1c(ccc1C#CCC1CCCCC1)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc(s1)C#CCC1CCCCC1
• InChI: InChI=1S/C23H24O2S/c1-25-20-13-10-19(11-14-20)12-16-22(24)23-17-15-21(26-23)9-5-8-18-6-3-2-4-7-18/h10-18H,2-4,6-8H2,1H3
• InChIKey: PKHJXLXJNNPZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02089778
• PubChem SID: 162070040
• PubChem CID: 5709066

CALCULATED PROPERTIES

• Acid pKa: 16.012669
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.8113766
• LogD (pH = 7.4): 6.8113766
• Log P: 6.8113766
• Molar Refractivity: 106.4387 cm^3
• Polarizability: 41.26542 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false