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

• ChemBase ID: 82854
• Molecular Formular: C21H13ClOS
• Molecular Mass: 348.84532
• Monoisotopic Mass: 348.03756372
• SMILES: s1c(ccc1C#Cc1ccccc1)C(=O)/C=C/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=C/C(=O)c1ccc(s1)C#Cc1ccccc1
• InChI: InChI=1S/C21H13ClOS/c22-18-10-6-17(7-11-18)9-14-20(23)21-15-13-19(24-21)12-8-16-4-2-1-3-5-16/h1-7,9-11,13-15H
• InChIKey: OHVMMPMIOGYDAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00277506
• PubChem SID: 162069973
• PubChem CID: 5709041

CALCULATED PROPERTIES

• Polarizability: 38.026905 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 15.767334
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.66076
• LogD (pH = 7.4): 6.66076
• Log P: 6.66076
• Molar Refractivity: 96.1924 cm^3