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

• ChemBase ID: 95261
• Molecular Formular: C16H16FNO5
• Molecular Mass: 321.3003432
• Monoisotopic Mass: 321.10125084
• SMILES: O1C(=O)C(/C(=C(\Nc2ccc(cc2)F)/C)/C(=O)OCC)CC1=O
• Canonical SMILES: CCOC(=O)/C(=C(/Nc1ccc(cc1)F)\C)/C1CC(=O)OC1=O
• InChI: InChI=1S/C16H16FNO5/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: FHZCADKNJGJBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00115648
• PubChem SID: 162081911
• PubChem CID: 5936676

CALCULATED PROPERTIES

• Acid pKa: 14.811414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6492759
• LogD (pH = 7.4): 1.6492759
• Log P: 1.6492759
• Molar Refractivity: 81.0718 cm^3
• Polarizability: 30.311085 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true