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

• ChemBase ID: 82922
• Molecular Formular: C22H21ClOS
• Molecular Mass: 368.91954
• Monoisotopic Mass: 368.10016397
• SMILES: s1c(ccc1C#CCC1CCCCC1)C(=O)/C=C/c1ccccc1Cl
• Canonical SMILES: O=C(c1ccc(s1)C#CCC1CCCCC1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C22H21ClOS/c23-20-12-5-4-10-18(20)13-15-21(24)22-16-14-19(25-22)11-6-9-17-7-2-1-3-8-17/h4-5,10,12-17H,1-3,7-9H2
• InChIKey: OQIFWXRPOFGDOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02089779
• PubChem SID: 162070041
• PubChem CID: 5709067

CALCULATED PROPERTIES

• Acid pKa: 15.286938
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.5730925
• LogD (pH = 7.4): 7.5730925
• Log P: 7.5730925
• Molar Refractivity: 104.7803 cm^3
• Polarizability: 40.60919 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false