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

• ChemBase ID: 224959
• Molecular Formular: C27H33NO7
• Molecular Mass: 483.55342
• Monoisotopic Mass: 483.2257024
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCCOc1c(OC)cccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccccc1OCCNC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C27H33NO7/c1-17(11-13-23(29)28-14-15-34-22-9-7-6-8-21(22)31-3)10-12-19-25(32-4)18(2)20-16-35-27(30)24(20)26(19)33-5/h6-10H,11-16H2,1-5H3,(H,28,29)/b17-10+
• InChIKey: ZKNHRHSXRDIRLR-LICLKQGHSA-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-[2-(2-methoxyphenoxy)ethyl]-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-[2-(2-methoxyphenoxy)ethyl]-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280869
• PubChem CID: 52905512

CALCULATED PROPERTIES

• Acid pKa: 14.664569
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9266024
• LogD (pH = 7.4): 3.9266033
• Log P: 3.9266033
• Molar Refractivity: 133.45 cm^3
• Polarizability: 51.165882 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds