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

• ChemBase ID: 182014
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=C\c1ccc(OC(C)C)cc1)(/NC(=O)c1ccccc1)\C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)/C(=C\c1ccc(cc1)OC(C)C)/NC(=O)c1ccccc1
• InChI: InChI=1S/C22H26N2O4/c1-16(2)28-19-11-9-17(10-12-19)15-20(22(27)23-13-6-14-25)24-21(26)18-7-4-3-5-8-18/h3-5,7-12,15-16,25H,6,13-14H2,1-2H3,(H,23,27)(H,24,26)/b20-15+
• InChIKey: QGARZDJIQPWIMJ-HMMYKYKNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237924
• PubChem CID: 5337854

CALCULATED PROPERTIES

• Acid pKa: 13.238363
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0555618
• LogD (pH = 7.4): 2.0555708
• Log P: 2.0555716
• Molar Refractivity: 110.3063 cm^3
• Polarizability: 41.66026 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds