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

• ChemBase ID: 225001
• Molecular Formular: C24H28N2O6
• Molecular Mass: 440.48892
• Monoisotopic Mass: 440.19473663
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1cnc(cc1)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccc(cn1)NC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C24H28N2O6/c1-14(7-10-19(27)26-16-8-11-20(29-3)25-12-16)6-9-17-22(30-4)15(2)18-13-32-24(28)21(18)23(17)31-5/h6,8,11-12H,7,9-10,13H2,1-5H3,(H,26,27)/b14-6+
• InChIKey: BQUODWSMGIKOIH-MKMNVTDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-6-(4,6-dimethoxy-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-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(6-methoxypyridin-3-yl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280911
• PubChem CID: 52905557

CALCULATED PROPERTIES

• Acid pKa: 13.097281
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6767552
• LogD (pH = 7.4): 3.6769044
• Log P: 3.6769073
• Molar Refractivity: 122.6128 cm^3
• Polarizability: 45.90796 Å^3
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds