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

• ChemBase ID: 224922
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCc1ccccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCc2ccccc2)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H29NO5/c1-16(11-13-21(27)26-14-18-8-6-5-7-9-18)10-12-19-23(29-3)17(2)20-15-31-25(28)22(20)24(19)30-4/h5-10H,11-15H2,1-4H3,(H,26,27)/b16-10+
• InChIKey: USJDWGLEEGFHRH-MHWRWJLKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280832
• PubChem CID: 52905475

CALCULATED PROPERTIES

• Acid pKa: 14.707671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1646976
• LogD (pH = 7.4): 4.164698
• Log P: 4.164698
• Molar Refractivity: 121.0472 cm^3
• Polarizability: 46.104816 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds