ethyl 4-(2-methoxyphenyl)-2-oxo-6-(thiophen-3-yl)cyclohex-3-ene-1-carboxylate

• ChemBase ID: 39824
• Molecular Formular: C20H20O4S
• Molecular Mass: 356.4354
• Monoisotopic Mass: 356.10823012
• SMILES: C1(C(CC(=CC1=O)c1c(OC)cccc1)c1cscc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(=O)C=C(CC1c1cscc1)c1ccccc1OC
• InChI: InChI=1S/C20H20O4S/c1-3-24-20(22)19-16(13-8-9-25-12-13)10-14(11-17(19)21)15-6-4-5-7-18(15)23-2/h4-9,11-12,16,19H,3,10H2,1-2H3
• InChIKey: XVYHFTUSYDJUNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-methoxyphenyl)-2-oxo-6-(thiophen-3-yl)cyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-methoxyphenyl)-2-oxo-6-(thiophen-3-yl)cyclohex-3-ene-1-carboxylate
• Synonyms: Ethyl 4-(2-methoxyphenyl)-2-oxo-6-(3-thienyl)-3-cyclohexene-1-carboxylate

Database IDs

• MDL Number: MFCD04113617
• PubChem SID: 161003131
• PubChem CID: 2763331

CALCULATED PROPERTIES

• Acid pKa: 11.862007
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.516224
• LogD (pH = 7.4): 4.5162096
• Log P: 4.282891
• Molar Refractivity: 97.7397 cm^3
• Polarizability: 37.60985 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147 °C; 145-147°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%