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

• ChemBase ID: 224481
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1ccccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ccccc2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H25NO5/c1-14(10-12-19(25)24-16-7-5-4-6-8-16)9-11-17-21(26)20-18(13-29-23(20)27)15(2)22(17)28-3/h4-9,26H,10-13H2,1-3H3,(H,24,25)/b14-9+
• InChIKey: YMLYXZUQWPOCAL-NTEUORMPSA-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-phenylhex-4-enamide
• IUPAC Traditional name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-phenylhex-4-enamide

Database IDs

• PubChem SID: 164280391
• PubChem CID: 52904996

CALCULATED PROPERTIES

• Acid pKa: 9.758757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.9618754
• LogD (pH = 7.4): 4.9600177
• Log P: 4.9618993
• Molar Refractivity: 113.5107 cm^3
• Polarizability: 42.345314 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds