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

• ChemBase ID: 224964
• Molecular Formular: C26H35NO5
• Molecular Mass: 441.5598
• Monoisotopic Mass: 441.25152323
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCCC1=CCCCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCCC2=CCCCC2)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C26H35NO5/c1-17(11-13-22(28)27-15-14-19-8-6-5-7-9-19)10-12-20-24(30-3)18(2)21-16-32-26(29)23(21)25(20)31-4/h8,10H,5-7,9,11-16H2,1-4H3,(H,27,28)/b17-10+
• InChIKey: DRFUJDSELNYWMW-LICLKQGHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280874
• PubChem CID: 52905519

CALCULATED PROPERTIES

• Acid pKa: 14.857085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5155416
• LogD (pH = 7.4): 4.5155435
• Log P: 4.5155435
• Molar Refractivity: 127.7076 cm^3
• Polarizability: 48.434998 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds