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

• ChemBase ID: 225010
• Molecular Formular: C24H33NO5
• Molecular Mass: 415.52252
• Monoisotopic Mass: 415.23587316
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NC1CCCCCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NC2CCCCCC2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H33NO5/c1-15(11-13-20(26)25-17-8-6-4-5-7-9-17)10-12-18-22(27)21-19(14-30-24(21)28)16(2)23(18)29-3/h10,17,27H,4-9,11-14H2,1-3H3,(H,25,26)/b15-10+
• InChIKey: GCZIAYNHXHLSBD-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280920
• PubChem CID: 52905570

CALCULATED PROPERTIES

• Acid pKa: 9.758772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.18814
• LogD (pH = 7.4): 5.1862884
• Log P: 5.18817
• Molar Refractivity: 117.5675 cm^3
• Polarizability: 44.92833 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds