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

• ChemBase ID: 180674
• Molecular Formular: C27H28N2O4
• Molecular Mass: 444.52222
• Monoisotopic Mass: 444.20490739
• SMILES: C(=C\c1ccccc1)(\C(=O)Nc1ccc(cc1)OC)/NC(=O)c1ccc(OCC(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)/C(=C\c1ccccc1)/NC(=O)c1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C27H28N2O4/c1-19(2)18-33-24-13-9-21(10-14-24)26(30)29-25(17-20-7-5-4-6-8-20)27(31)28-22-11-15-23(32-3)16-12-22/h4-17,19H,18H2,1-3H3,(H,28,31)(H,29,30)/b25-17+
• InChIKey: AQZIRXULMNTPHH-KOEQRZSOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236584
• PubChem CID: 1747530

CALCULATED PROPERTIES

• Acid pKa: 13.204009
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.0165315
• LogD (pH = 7.4): 5.0165305
• Log P: 5.0165315
• Molar Refractivity: 131.747 cm^3
• Polarizability: 49.45856 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds