(2E)-N-benzyl-2-(phenylformamido)-3-[4-(propan-2-yloxy)phenyl]prop-2-enamide

• ChemBase ID: 181125
• Molecular Formular: C26H26N2O3
• Molecular Mass: 414.49624
• Monoisotopic Mass: 414.1943427
• SMILES: C(=C\c1ccc(OC(C)C)cc1)(/NC(=O)c1ccccc1)\C(=O)NCc1ccccc1
• Canonical SMILES: CC(Oc1ccc(cc1)/C=C(\C(=O)NCc1ccccc1)/NC(=O)c1ccccc1)C
• InChI: InChI=1S/C26H26N2O3/c1-19(2)31-23-15-13-20(14-16-23)17-24(28-25(29)22-11-7-4-8-12-22)26(30)27-18-21-9-5-3-6-10-21/h3-17,19H,18H2,1-2H3,(H,27,30)(H,28,29)/b24-17+
• InChIKey: JGMXTJHZJHIKES-JJIBRWJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-benzyl-2-(phenylformamido)-3-[4-(propan-2-yloxy)phenyl]prop-2-enamide
• IUPAC Traditional name: (2E)-N-benzyl-3-(4-isopropoxyphenyl)-2-(phenylformamido)prop-2-enamide

Database IDs

• PubChem SID: 164237035
• PubChem CID: 1098633

CALCULATED PROPERTIES

• Acid pKa: 13.236788
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4101844
• LogD (pH = 7.4): 4.4101863
• Log P: 4.410187
• Molar Refractivity: 123.7612 cm^3
• Polarizability: 46.960358 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds