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

• ChemBase ID: 224646
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCc1ccc(cc1)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCc2ccc(cc2)OC)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H29NO6/c1-15(6-12-21(27)26-13-17-7-9-18(30-3)10-8-17)5-11-19-23(28)22-20(14-32-25(22)29)16(2)24(19)31-4/h5,7-10,28H,6,11-14H2,1-4H3,(H,26,27)/b15-5+
• InChIKey: MRHDICINBVNCTI-PJQLUOCWSA-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)-N-[(4-methoxyphenyl)methyl]-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280556
• PubChem CID: 52905173

CALCULATED PROPERTIES

• Acid pKa: 9.75877
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.5111084
• LogD (pH = 7.4): 4.509251
• Log P: 4.5111327
• Molar Refractivity: 123.0281 cm^3
• Polarizability: 46.720467 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds