ethyl 3-[(4-chlorophenyl)amino]-2-(2,5-dioxooxolan-3-yl)but-2-enoate

• ChemBase ID: 78738
• Molecular Formular: C16H16ClNO5
• Molecular Mass: 337.75494
• Monoisotopic Mass: 337.0717003
• SMILES: O1C(=O)C(/C(=C(\Nc2ccc(cc2)Cl)/C)/C(=O)OCC)CC1=O
• Canonical SMILES: CCOC(=O)/C(=C(/Nc1ccc(cc1)Cl)\C)/C1CC(=O)OC1=O
• InChI: InChI=1S/C16H16ClNO5/c1-3-22-16(21)14(12-8-13(19)23-15(12)20)9(2)18-11-6-4-10(17)5-7-11/h4-7,12,18H,3,8H2,1-2H3
• InChIKey: SYASXUXWOKXKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(4-chlorophenyl)amino]-2-(2,5-dioxooxolan-3-yl)but-2-enoate
• IUPAC Traditional name: ethyl 3-[(4-chlorophenyl)amino]-2-(2,5-dioxooxolan-3-yl)but-2-enoate
• Synonyms: ethyl 3-(4-chloroanilino)-2-(2,5-dioxotetrahydrofuran-3-yl)but-2-enoate

Database IDs

• MDL Number: MFCD00115650
• PubChem SID: 162043501
• PubChem CID: 5853176

CALCULATED PROPERTIES

• Acid pKa: 14.469867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1106186
• LogD (pH = 7.4): 2.1106186
• Log P: 2.1106186
• Molar Refractivity: 85.6602 cm^3
• Polarizability: 32.473354 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true