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

• ChemBase ID: 82928
• Molecular Formular: C21H14OS
• Molecular Mass: 314.40026
• Monoisotopic Mass: 314.07653607
• SMILES: s1cc(/C=C/C(=O)c2ccc(cc2)C#Cc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C#Cc1ccccc1)/C=C/c1ccsc1
• InChI: InChI=1S/C21H14OS/c22-21(13-10-19-14-15-23-16-19)20-11-8-18(9-12-20)7-6-17-4-2-1-3-5-17/h1-5,8-16H
• InChIKey: QIACAZDISIBVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00830904
• PubChem SID: 162070047
• PubChem CID: 5709069

CALCULATED PROPERTIES

• Acid pKa: 16.471115
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7918367
• LogD (pH = 7.4): 5.7918367
• Log P: 5.7918367
• Molar Refractivity: 91.8194 cm^3
• Polarizability: 36.1723 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false