ethyl 4,6-bis(4-chlorophenyl)-2-oxocyclohex-3-ene-1-carboxylate

• ChemBase ID: 39828
• Molecular Formular: C21H18Cl2O3
• Molecular Mass: 389.27182
• Monoisotopic Mass: 388.0632998
• SMILES: C1(C(=O)C=C(CC1c1ccc(cc1)Cl)c1ccc(cc1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(=O)C=C(CC1c1ccc(cc1)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H18Cl2O3/c1-2-26-21(25)20-18(14-5-9-17(23)10-6-14)11-15(12-19(20)24)13-3-7-16(22)8-4-13/h3-10,12,18,20H,2,11H2,1H3
• InChIKey: VTXYDRYEGXEPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-bis(4-chlorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: ethyl 4,6-bis(4-chlorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
• Synonyms: Ethyl 4,6-bis(4-chlorophenyl)-2-oxo-3-cyclohexene-1-carboxylate

Database IDs

• CAS Number: 26379-96-4
• MDL Number: MFCD03425713
• PubChem SID: 161003135
• PubChem CID: 2763334

CALCULATED PROPERTIES

• Acid pKa: 12.357207
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.101543
• LogD (pH = 7.4): 6.101538
• Log P: 5.86821
• Molar Refractivity: 103.7803 cm^3
• Polarizability: 40.16863 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%