3-(3-phenoxythiophen-2-yl)-1-phenylprop-2-en-1-one

• ChemBase ID: 82879
• Molecular Formular: C19H14O2S
• Molecular Mass: 306.37826
• Monoisotopic Mass: 306.07145069
• SMILES: s1c(c(cc1)Oc1ccccc1)/C=C/C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)/C=C/c1sccc1Oc1ccccc1
• InChI: InChI=1S/C19H14O2S/c20-17(15-7-3-1-4-8-15)11-12-19-18(13-14-22-19)21-16-9-5-2-6-10-16/h1-14H
• InChIKey: FWHVWTBBDSNKES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenoxythiophen-2-yl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: 3-(3-phenoxythiophen-2-yl)-1-phenylprop-2-en-1-one
• Synonyms: 3-(3-phenoxy-2-thienyl)-1-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00219681
• PubChem SID: 162069998
• PubChem CID: 5709055

CALCULATED PROPERTIES

• Acid pKa: 15.174128
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.303494
• LogD (pH = 7.4): 5.303494
• Log P: 5.303494
• Molar Refractivity: 90.0077 cm^3
• Polarizability: 34.31718 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false