ethyl 4-(4-methoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

• ChemBase ID: 39696
• Molecular Formular: C22H22O4
• Molecular Mass: 350.40768
• Monoisotopic Mass: 350.15180918
• SMILES: C1(C(=O)C=C(CC1c1ccccc1)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(=O)C=C(CC1c1ccccc1)c1ccc(cc1)OC
• InChI: InChI=1S/C22H22O4/c1-3-26-22(24)21-19(16-7-5-4-6-8-16)13-17(14-20(21)23)15-9-11-18(25-2)12-10-15/h4-12,14,19,21H,3,13H2,1-2H3
• InChIKey: AEZUZXYVWGQRLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-methoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: ethyl 4-(4-methoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
• Synonyms: Ethyl 4-(4-methoxyphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate

Database IDs

• CAS Number: 25960-25-2
• MDL Number: MFCD02031258
• PubChem SID: 161003003
• PubChem CID: 2763329

CALCULATED PROPERTIES

• Acid pKa: 12.610179
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.735782
• LogD (pH = 7.4): 4.73578
• Log P: 4.502449
• Molar Refractivity: 100.6339 cm^3
• Polarizability: 38.95104 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 108 °C; 107-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%