1-(4-phenoxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 92947
• Molecular Formular: C19H14O2S
• Molecular Mass: 306.37826
• Monoisotopic Mass: 306.07145069
• SMILES: s1cccc1/C=C/C(=O)c1ccc(cc1)Oc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccccc1)/C=C/c1cccs1
• InChI: InChI=1S/C19H14O2S/c20-19(13-12-18-7-4-14-22-18)15-8-10-17(11-9-15)21-16-5-2-1-3-6-16/h1-14H
• InChIKey: JQMIOKUAKXFGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenoxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-phenoxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 2-(2-Thienylidene)-4'-phenoxyacetophenone 98%

Database IDs

• MDL Number: MFCD00170623
• PubChem SID: 162079645
• PubChem CID: 5702874

CALCULATED PROPERTIES

• Acid pKa: 15.7764845
• 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: 34.3182 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false