(2E)-2-{[4-(2-methylpropoxy)phenyl]formamido}-3-phenylprop-2-enamide

• ChemBase ID: 182821
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: C(=C\c1ccccc1)(/NC(=O)c1ccc(OCC(C)C)cc1)\C(=O)N
• Canonical SMILES: CC(COc1ccc(cc1)C(=O)N/C(=C/c1ccccc1)/C(=O)N)C
• InChI: InChI=1S/C20H22N2O3/c1-14(2)13-25-17-10-8-16(9-11-17)20(24)22-18(19(21)23)12-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3,(H2,21,23)(H,22,24)/b18-12+
• InChIKey: SBQCNQZATJJQHH-LDADJPATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-{[4-(2-methylpropoxy)phenyl]formamido}-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-2-{[4-(2-methylpropoxy)phenyl]formamido}-3-phenylprop-2-enamide

Database IDs

• PubChem SID: 164238731
• PubChem CID: 1567986

CALCULATED PROPERTIES

• Acid pKa: 13.310049
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.932956
• LogD (pH = 7.4): 2.9329574
• Log P: 2.932958
• Molar Refractivity: 98.8287 cm^3
• Polarizability: 37.35627 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds