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

• ChemBase ID: 224953
• Molecular Formular: C25H35NO5
• Molecular Mass: 429.5491
• Monoisotopic Mass: 429.25152323
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NC1CCCCCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NC2CCCCCC2)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H35NO5/c1-16(12-14-21(27)26-18-9-7-5-6-8-10-18)11-13-19-23(29-3)17(2)20-15-31-25(28)22(20)24(19)30-4/h11,18H,5-10,12-15H2,1-4H3,(H,26,27)/b16-11+
• InChIKey: WXHALYXEKQHCIS-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280863
• PubChem CID: 52905506

CALCULATED PROPERTIES

• Acid pKa: 14.796646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6840577
• LogD (pH = 7.4): 4.684064
• Log P: 4.6840644
• Molar Refractivity: 122.0498 cm^3
• Polarizability: 46.838207 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds