ethyl 3-({4-[(2-chloroacetyl)oxy]-2-fluorophenyl}amino)-2-cyanoprop-2-enoate

• ChemBase ID: 95359
• Molecular Formular: C14H12ClFN2O4
• Molecular Mass: 326.7074832
• Monoisotopic Mass: 326.04696277
• SMILES: N#C/C(=C\Nc1c(cc(cc1)OC(=O)CCl)F)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=C/Nc1ccc(cc1F)OC(=O)CCl)/C#N
• InChI: InChI=1S/C14H12ClFN2O4/c1-2-21-14(20)9(7-17)8-18-12-4-3-10(5-11(12)16)22-13(19)6-15/h3-5,8,18H,2,6H2,1H3
• InChIKey: YOYDVBVQEJTTFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-({4-[(2-chloroacetyl)oxy]-2-fluorophenyl}amino)-2-cyanoprop-2-enoate
• IUPAC Traditional name: ethyl 3-({4-[(2-chloroacetyl)oxy]-2-fluorophenyl}amino)-2-cyanoprop-2-enoate
• Synonyms: ethyl 3-{4-[(2-chloroacetyl)oxy]-2-fluoroanilino}-2-cyanoacrylate

Database IDs

• MDL Number: MFCD00107419
• PubChem SID: 162082008
• PubChem CID: 2779639

CALCULATED PROPERTIES

• Acid pKa: 11.229413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2120366
• LogD (pH = 7.4): 2.2119763
• Log P: 2.2120373
• Molar Refractivity: 77.9329 cm^3
• Polarizability: 29.026695 Å^3
• Polar Surface Area: 88.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true