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

• ChemBase ID: 224954
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1nccc(c1)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nccc(c2)C)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H26N2O5/c1-13(6-8-19(26)25-18-11-14(2)9-10-24-18)5-7-16-21(27)20-17(12-30-23(20)28)15(3)22(16)29-4/h5,9-11,27H,6-8,12H2,1-4H3,(H,24,25,26)/b13-5+
• InChIKey: SXZKWOYILIEZLV-WLRTZDKTSA-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-(4-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-(4-methylpyridin-2-yl)hex-4-enamide

Database IDs

• PubChem SID: 164280864
• PubChem CID: 52905507

CALCULATED PROPERTIES

• Acid pKa: 9.756795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.769849
• LogD (pH = 7.4): 4.8490667
• Log P: 4.8521056
• Molar Refractivity: 116.7085 cm^3
• Polarizability: 43.22573 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