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

• ChemBase ID: 224751
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1ncccc1C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ncccc2C)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H26N2O5/c1-13(8-10-18(26)25-22-14(2)6-5-11-24-22)7-9-16-20(27)19-17(12-30-23(19)28)15(3)21(16)29-4/h5-7,11,27H,8-10,12H2,1-4H3,(H,24,25,26)/b13-7+
• InChIKey: RCUXFSCOXUWVMR-NTUHNPAUSA-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-(3-methylpyridin-2-yl)hex-4-enamide
• IUPAC Traditional name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(3-methylpyridin-2-yl)hex-4-enamide

Database IDs

• PubChem SID: 164280661
• PubChem CID: 52905273

CALCULATED PROPERTIES

• Acid pKa: 9.757023
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.8056927
• LogD (pH = 7.4): 4.8495975
• Log P: 4.8521056
• Molar Refractivity: 116.7085 cm^3
• Polarizability: 43.227802 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds