(4E)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

• ChemBase ID: 224816
• Molecular Formular: C25H33NO5
• Molecular Mass: 427.53322
• Monoisotopic Mass: 427.23587316
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCCC1=CCCCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCCC2=CCCCC2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H33NO5/c1-16(10-12-21(27)26-14-13-18-7-5-4-6-8-18)9-11-19-23(28)22-20(15-31-25(22)29)17(2)24(19)30-3/h7,9,28H,4-6,8,10-15H2,1-3H3,(H,26,27)/b16-9+
• InChIKey: XHJKFNVRLNOUPN-CXUHLZMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280726
• PubChem CID: 52905342

CALCULATED PROPERTIES

• Acid pKa: 9.758772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.0196238
• LogD (pH = 7.4): 5.017768
• Log P: 5.0196495
• Molar Refractivity: 123.2253 cm^3
• Polarizability: 46.52391 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds