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

• ChemBase ID: 224636
• Molecular Formular: C23H26N2O6
• Molecular Mass: 426.46234
• Monoisotopic Mass: 426.17908656
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1cnc(cc1)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccc(cn1)NC(=O)CC/C(=C/Cc1c(O)c2C(=O)OCc2c(c1OC)C)/C
• InChI: InChI=1S/C23H26N2O6/c1-13(6-9-18(26)25-15-7-10-19(29-3)24-11-15)5-8-16-21(27)20-17(12-31-23(20)28)14(2)22(16)30-4/h5,7,10-11,27H,6,8-9,12H2,1-4H3,(H,25,26)/b13-5+
• InChIKey: HBDYCSVKOLTAAD-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)-N-(6-methoxypyridin-3-yl)-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(6-methoxypyridin-3-yl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280546
• PubChem CID: 52905165

CALCULATED PROPERTIES

• Acid pKa: 9.758576
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.180837
• LogD (pH = 7.4): 4.1791286
• Log P: 4.181013
• Molar Refractivity: 118.1305 cm^3
• Polarizability: 44.00276 Å^3
• Polar Surface Area: 106.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds