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

• ChemBase ID: 224576
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCc1ccccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCc2ccccc2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H27NO5/c1-15(10-12-20(26)25-13-17-7-5-4-6-8-17)9-11-18-22(27)21-19(14-30-24(21)28)16(2)23(18)29-3/h4-9,27H,10-14H2,1-3H3,(H,25,26)/b15-9+
• InChIKey: JVAXDAHIQMSOOI-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-N-benzyl-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-N-benzyl-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280486
• PubChem CID: 52905110

CALCULATED PROPERTIES

• Acid pKa: 9.758771
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.66878
• LogD (pH = 7.4): 4.6669226
• Log P: 4.668804
• Molar Refractivity: 116.5649 cm^3
• Polarizability: 44.1934 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds