(2E)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-3-[4-(propan-2-yloxy)phenyl]prop-2-enamide

• ChemBase ID: 220483
• Molecular Formular: C25H31NO4
• Molecular Mass: 409.51794
• Monoisotopic Mass: 409.22530848
• SMILES: C(=O)(/C=C/c1ccc(OC(C)C)cc1)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)/C=C/c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C25H31NO4/c1-19(2)30-23-9-4-20(5-10-23)6-13-24(27)26-18-25(14-16-29-17-15-25)21-7-11-22(28-3)12-8-21/h4-13,19H,14-18H2,1-3H3,(H,26,27)/b13-6+
• InChIKey: LBPQEPVXFILJBV-AWNIVKPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-3-[4-(propan-2-yloxy)phenyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(4-isopropoxyphenyl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}prop-2-enamide

Database IDs

• PubChem SID: 164276393
• PubChem CID: 17572287

CALCULATED PROPERTIES

• Acid pKa: 15.416636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9443674
• LogD (pH = 7.4): 3.9444509
• Log P: 3.9444518
• Molar Refractivity: 119.6592 cm^3
• Polarizability: 46.21614 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds