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

• ChemBase ID: 224889
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1ncc(cc1)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ccc(cn2)C)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H26N2O5/c1-13(7-10-19(26)25-18-9-6-14(2)11-24-18)5-8-16-21(27)20-17(12-30-23(20)28)15(3)22(16)29-4/h5-6,9,11,27H,7-8,10,12H2,1-4H3,(H,24,25,26)/b13-5+
• InChIKey: VNJMPUHNXLONSM-WLRTZDKTSA-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-(5-methylpyridin-2-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-(5-methylpyridin-2-yl)hex-4-enamide

Database IDs

• PubChem SID: 164280799
• PubChem CID: 52905423

CALCULATED PROPERTIES

• Acid pKa: 9.757265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.8139033
• LogD (pH = 7.4): 4.8497133
• Log P: 4.8521056
• Molar Refractivity: 116.7085 cm^3
• Polarizability: 43.22692 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