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

• ChemBase ID: 224979
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1cnccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2cccnc2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C22H24N2O5/c1-13(7-9-18(25)24-15-5-4-10-23-11-15)6-8-16-20(26)19-17(12-29-22(19)27)14(2)21(16)28-3/h4-6,10-11,26H,7-9,12H2,1-3H3,(H,24,25)/b13-6+
• InChIKey: GXJLTEPUPIVJJB-AWNIVKPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-6-(4-hydroxy-6-methoxy-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-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(pyridin-3-yl)hex-4-enamide

Database IDs

• PubChem SID: 164280889
• PubChem CID: 52905534

CALCULATED PROPERTIES

• Acid pKa: 9.7582855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7155843
• LogD (pH = 7.4): 3.741968
• Log P: 3.744227
• Molar Refractivity: 111.3538 cm^3
• Polarizability: 41.46287 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds