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

• ChemBase ID: 224708
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1c(OC)cccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ccccc2OC)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H27NO6/c1-14(10-12-20(26)25-18-7-5-6-8-19(18)29-3)9-11-16-22(27)21-17(13-31-24(21)28)15(2)23(16)30-4/h5-9,27H,10-13H2,1-4H3,(H,25,26)/b14-9+
• InChIKey: HGBVZUBPOLBUES-NTEUORMPSA-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-(2-methoxyphenyl)-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2-methoxyphenyl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280618
• PubChem CID: 52905225

CALCULATED PROPERTIES

• Acid pKa: 9.757956
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.8042045
• LogD (pH = 7.4): 4.802343
• Log P: 4.8042283
• Molar Refractivity: 119.9739 cm^3
• Polarizability: 44.875862 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds