1-(4-chlorophenyl)-3-(3-phenoxythiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 82881
• Molecular Formular: C19H13ClO2S
• Molecular Mass: 340.82332
• Monoisotopic Mass: 340.03247834
• SMILES: s1c(c(cc1)Oc1ccccc1)/C=C/C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1sccc1Oc1ccccc1
• InChI: InChI=1S/C19H13ClO2S/c20-15-8-6-14(7-9-15)17(21)10-11-19-18(12-13-23-19)22-16-4-2-1-3-5-16/h1-13H
• InChIKey: FTTBSDFYQAREHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-(3-phenoxythiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-(3-phenoxythiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-(4-chlorophenyl)-3-(3-phenoxy-2-thienyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00219683
• PubChem SID: 162070000
• PubChem CID: 5709057

CALCULATED PROPERTIES

• Acid pKa: 15.1307955
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.9075384
• LogD (pH = 7.4): 5.9075384
• Log P: 5.9075384
• Molar Refractivity: 94.8125 cm^3
• Polarizability: 36.171616 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false