(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(pyridin-3-ylmethyl)hex-4-enamide

• ChemBase ID: 224715
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCc1cnccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCc2cccnc2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H26N2O5/c1-14(7-9-19(26)25-12-16-5-4-10-24-11-16)6-8-17-21(27)20-18(13-30-23(20)28)15(2)22(17)29-3/h4-6,10-11,27H,7-9,12-13H2,1-3H3,(H,25,26)/b14-6+
• InChIKey: WTWIRJOQIFLBSO-MKMNVTDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(pyridin-3-ylmethyl)hex-4-enamide
• IUPAC Traditional name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(pyridin-3-ylmethyl)hex-4-enamide

Database IDs

• PubChem SID: 164280625
• PubChem CID: 52905238

CALCULATED PROPERTIES

• Acid pKa: 9.758774
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3785682
• LogD (pH = 7.4): 3.4482362
• Log P: 3.4511316
• Molar Refractivity: 114.408 cm^3
• Polarizability: 43.307037 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds