3-[(2E)-3-[4-(acetyloxy)phenyl]-2-(phenylformamido)prop-2-enamido]propyl acetate

• ChemBase ID: 181000
• Molecular Formular: C23H24N2O6
• Molecular Mass: 424.44646
• Monoisotopic Mass: 424.1634365
• SMILES: C(=C\c1ccc(OC(=O)C)cc1)(/NC(=O)c1ccccc1)\C(=O)NCCCOC(=O)C
• Canonical SMILES: CC(=O)OCCCNC(=O)/C(=C\c1ccc(cc1)OC(=O)C)/NC(=O)c1ccccc1
• InChI: InChI=1S/C23H24N2O6/c1-16(26)30-14-6-13-24-23(29)21(25-22(28)19-7-4-3-5-8-19)15-18-9-11-20(12-10-18)31-17(2)27/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,24,29)(H,25,28)/b21-15+
• InChIKey: HAQXHGCJEOGDMA-RCCKNPSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-[4-(acetyloxy)phenyl]-2-(phenylformamido)prop-2-enamido]propyl acetate
• IUPAC Traditional name: 3-[(2E)-3-[4-(acetyloxy)phenyl]-2-(phenylformamido)prop-2-enamido]propyl acetate

Database IDs

• PubChem SID: 164236910
• PubChem CID: 5759390

CALCULATED PROPERTIES

• Acid pKa: 13.235918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4882365
• LogD (pH = 7.4): 1.4882456
• Log P: 1.4882463
• Molar Refractivity: 114.9596 cm^3
• Polarizability: 43.749294 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds