ethyl (2E)-2-[(E)-benzoyl]-3-(methylamino)but-2-enoate

• ChemBase ID: 72164
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C(=C(\NC)/C)(\C(=O)c1ccccc1)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=C(/NC)\C)/C(=O)c1ccccc1
• InChI: InChI=1S/C14H17NO3/c1-4-18-14(17)12(10(2)15-3)13(16)11-8-6-5-7-9-11/h5-9,15H,4H2,1-3H3/b12-10+
• InChIKey: IBIHXWUTZPVTLH-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-[(E)-benzoyl]-3-(methylamino)but-2-enoate
• IUPAC Traditional name: ethyl (2E)-2-[(E)-benzoyl]-3-(methylamino)but-2-enoate
• Synonyms: Ethyl (2E)-2-benzoyl-3-(methylamino)but-2-enoate

Database IDs

• PubChem SID: 162104076
• PubChem CID: 71299970

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8876685
• LogD (pH = 7.4): 1.8877896
• Log P: 1.8877912
• Molar Refractivity: 70.9294 cm^3
• Polarizability: 26.770348 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT