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

• ChemBase ID: 224987
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCc1occc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCc2ccco2)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H27NO6/c1-14(8-10-19(25)24-12-16-6-5-11-29-16)7-9-17-21(27-3)15(2)18-13-30-23(26)20(18)22(17)28-4/h5-7,11H,8-10,12-13H2,1-4H3,(H,24,25)/b14-7+
• InChIKey: CZFMLGYAPWSVAH-VGOFMYFVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280897
• PubChem CID: 52905543

CALCULATED PROPERTIES

• Acid pKa: 13.173632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2249444
• LogD (pH = 7.4): 3.224944
• Log P: 3.2249448
• Molar Refractivity: 113.4381 cm^3
• Polarizability: 43.000877 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds