ethyl (2E)-2-(2-chloroacetyl)-3-[(4-ethoxyphenyl)amino]but-2-enoate

• ChemBase ID: 242160
• Molecular Formular: C16H20ClNO4
• Molecular Mass: 325.7873
• Monoisotopic Mass: 325.10808581
• SMILES: C(=C(\Nc1ccc(cc1)OCC)/C)(/C(=O)OCC)\C(=O)CCl
• Canonical SMILES: CCOc1ccc(cc1)N/C(=C(/C(=O)OCC)\C(=O)CCl)/C
• InChI: InChI=1S/C16H20ClNO4/c1-4-21-13-8-6-12(7-9-13)18-11(3)15(14(19)10-17)16(20)22-5-2/h6-9,18H,4-5,10H2,1-3H3/b15-11+
• InChIKey: HEJSPLIPYFBNBB-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-(2-chloroacetyl)-3-[(4-ethoxyphenyl)amino]but-2-enoate
• IUPAC Traditional name: ethyl (2E)-2-(2-chloroacetyl)-3-[(4-ethoxyphenyl)amino]but-2-enoate
• Synonyms: ethyl (2E)-2-(chloroacetyl)-3-[(4-ethoxyphenyl)amino]but-2-enoate

Database IDs

• MDL Number: MFCD06368762
• PubChem SID: 164298070
• PubChem CID: 6532928

CALCULATED PROPERTIES

• Acid pKa: 12.483244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8385606
• LogD (pH = 7.4): 2.8385572
• Log P: 2.8385606
• Molar Refractivity: 88.1868 cm^3
• Polarizability: 33.014362 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.649

Product Information

• Purity: 95%