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

• ChemBase ID: 224955
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1cnccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2cccnc2)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H26N2O5/c1-14(8-10-19(26)25-16-6-5-11-24-12-16)7-9-17-21(28-3)15(2)18-13-30-23(27)20(18)22(17)29-4/h5-7,11-12H,8-10,13H2,1-4H3,(H,25,26)/b14-7+
• InChIKey: XQJKVTGJOQPFGO-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)-4-methyl-N-(pyridin-3-yl)hex-4-enamide
• IUPAC Traditional name: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(pyridin-3-yl)hex-4-enamide

Database IDs

• PubChem SID: 164280865
• PubChem CID: 52905508

CALCULATED PROPERTIES

• Acid pKa: 12.7044525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.211502
• LogD (pH = 7.4): 3.2397437
• Log P: 3.240121
• Molar Refractivity: 115.8361 cm^3
• Polarizability: 43.370384 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds