ethyl 3-[(2E)-2-[(4-ethoxyphenyl)formamido]-3-phenylprop-2-enamido]propanoate

• ChemBase ID: 181679
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: C(=C\c1ccccc1)(/NC(=O)c1ccc(cc1)OCC)\C(=O)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNC(=O)/C(=C\c1ccccc1)/NC(=O)c1ccc(cc1)OCC
• InChI: InChI=1S/C23H26N2O5/c1-3-29-19-12-10-18(11-13-19)22(27)25-20(16-17-8-6-5-7-9-17)23(28)24-15-14-21(26)30-4-2/h5-13,16H,3-4,14-15H2,1-2H3,(H,24,28)(H,25,27)/b20-16+
• InChIKey: FWGADZIZUNJCAU-CAPFRKAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2E)-2-[(4-ethoxyphenyl)formamido]-3-phenylprop-2-enamido]propanoate
• IUPAC Traditional name: ethyl 3-[(2E)-2-[(4-ethoxyphenyl)formamido]-3-phenylprop-2-enamido]propanoate

Database IDs

• PubChem SID: 164237589
• PubChem CID: 5730325

CALCULATED PROPERTIES

• Acid pKa: 13.299788
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4868321
• LogD (pH = 7.4): 2.4868364
• Log P: 2.486837
• Molar Refractivity: 115.0315 cm^3
• Polarizability: 43.65748 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds