ethyl 2-{[1-(4-methoxyphenyl)-4-oxo-2-[(E)-2-phenylethenyl]azetidin-2-yl]formamido}acetate

• ChemBase ID: 215972
• Molecular Formular: C23H24N2O5
• Molecular Mass: 408.44706
• Monoisotopic Mass: 408.16852188
• SMILES: C1(N(C(=O)C1)c1ccc(cc1)OC)(/C=C/c1ccccc1)C(=O)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)C1(/C=C/c2ccccc2)CC(=O)N1c1ccc(cc1)OC
• InChI: InChI=1S/C23H24N2O5/c1-3-30-21(27)16-24-22(28)23(14-13-17-7-5-4-6-8-17)15-20(26)25(23)18-9-11-19(29-2)12-10-18/h4-14H,3,15-16H2,1-2H3,(H,24,28)/b14-13+
• InChIKey: PZHIXGNUMBQFGL-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[1-(4-methoxyphenyl)-4-oxo-2-[(E)-2-phenylethenyl]azetidin-2-yl]formamido}acetate
• IUPAC Traditional name: ethyl 2-{[1-(4-methoxyphenyl)-4-oxo-2-[(E)-2-phenylethenyl]azetidin-2-yl]formamido}acetate

Database IDs

• PubChem SID: 164271882
• PubChem CID: 16406465

CALCULATED PROPERTIES

• Acid pKa: 12.143942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3533978
• LogD (pH = 7.4): 2.353391
• Log P: 2.3533978
• Molar Refractivity: 111.6874 cm^3
• Polarizability: 43.13858 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds