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

• ChemBase ID: 224913
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1c(OC)cccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccccc1NC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C25H29NO6/c1-15(11-13-21(27)26-19-8-6-7-9-20(19)29-3)10-12-17-23(30-4)16(2)18-14-32-25(28)22(18)24(17)31-5/h6-10H,11-14H2,1-5H3,(H,26,27)/b15-10+
• InChIKey: WNOCNZOLDMQZDY-XNTDXEJSSA-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-(2-methoxyphenyl)-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2-methoxyphenyl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280823
• PubChem CID: 52905454

CALCULATED PROPERTIES

• Acid pKa: 12.482292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3001223
• LogD (pH = 7.4): 4.300119
• Log P: 4.3001223
• Molar Refractivity: 124.4562 cm^3
• Polarizability: 46.784218 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds