ethyl 2-[N-(3-chloro-4-fluorophenyl)-1-phenylformamido]propanoate

• ChemBase ID: 44659
• Molecular Formular: C18H17ClFNO3
• Molecular Mass: 349.7838832
• Monoisotopic Mass: 349.08809931
• SMILES: N(C(=O)c1ccccc1)(c1cc(c(cc1)F)Cl)C(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C18H17ClFNO3/c1-3-24-18(23)12(2)21(14-9-10-16(20)15(19)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
• InChIKey: MQRCEVJUXOYQKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[N-(3-chloro-4-fluorophenyl)-1-phenylformamido]propanoate
• IUPAC Traditional name: ethyl 2-[N-(3-chloro-4-fluorophenyl)-1-phenylformamido]propanoate
• Synonyms: Ethyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate; Ethyl 2-(benzoyl-3-chloro-4-fluoroanilino)-propanoate; ethyl 2-(benzoyl-3-chloro-4-fluoroanilino)propanoate

Database IDs

• CAS Number: 34029-27-1
• MDL Number: MFCD01310648
• PubChem SID: 162049422
• PubChem CID: 2782946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.225393
• LogD (pH = 7.4): 4.225393
• Log P: 4.225393
• Molar Refractivity: 89.8248 cm^3
• Polarizability: 34.513042 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%