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

• ChemBase ID: 224968
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1nc(ccc1)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2cccc(n2)C)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H28N2O5/c1-14(10-12-20(27)26-19-8-6-7-15(2)25-19)9-11-17-22(29-4)16(3)18-13-31-24(28)21(18)23(17)30-5/h6-9H,10-13H2,1-5H3,(H,25,26,27)/b14-9+
• InChIKey: LJLSYHVABGIWMX-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280878
• PubChem CID: 52905522

CALCULATED PROPERTIES

• Acid pKa: 12.104859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8899674
• LogD (pH = 7.4): 3.9648917
• Log P: 3.9659486
• Molar Refractivity: 120.7411 cm^3
• Polarizability: 45.13565 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds