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

• ChemBase ID: 224588
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCc1ncccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCc2ccccn2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H26N2O5/c1-14(8-10-19(26)25-12-16-6-4-5-11-24-16)7-9-17-21(27)20-18(13-30-23(20)28)15(2)22(17)29-3/h4-7,11,27H,8-10,12-13H2,1-3H3,(H,25,26)/b14-7+
• InChIKey: LPPZEZGIAJHWNR-VGOFMYFVSA-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-2-ylmethyl)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-2-ylmethyl)hex-4-enamide

Database IDs

• PubChem SID: 164280498
• PubChem CID: 52905118

CALCULATED PROPERTIES

• Acid pKa: 9.758769
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5145967
• LogD (pH = 7.4): 3.5304904
• Log P: 3.5326035
• Molar Refractivity: 113.8858 cm^3
• Polarizability: 43.30787 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds