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

• ChemBase ID: 242643
• Molecular Formular: C15H18ClNO4
• Molecular Mass: 311.76072
• Monoisotopic Mass: 311.09243574
• SMILES: C(=C(\Nc1ccc(cc1)OC)/C)(/C(=O)OCC)\C(=O)CCl
• Canonical SMILES: CCOC(=O)/C(=C(/Nc1ccc(cc1)OC)\C)/C(=O)CCl
• InChI: InChI=1S/C15H18ClNO4/c1-4-21-15(19)14(13(18)9-16)10(2)17-11-5-7-12(20-3)8-6-11/h5-8,17H,4,9H2,1-3H3/b14-10+
• InChIKey: ZHSSVOWJAVLWPC-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06362233
• PubChem SID: 164298553
• PubChem CID: 6235450

CALCULATED PROPERTIES

• Acid pKa: 12.494007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4817526
• LogD (pH = 7.4): 2.4817493
• Log P: 2.4817526
• Molar Refractivity: 83.4382 cm^3
• Polarizability: 31.182543 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.12

Product Information

• Purity: 95%