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

• ChemBase ID: 224515
• Molecular Formular: C27H33NO7
• Molecular Mass: 483.55342
• Monoisotopic Mass: 483.2257024
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCCc1cc(c(cc1)OC)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1cc(CCNC(=O)CC/C(=C/Cc2c(OC)c(C)c3c(c2O)C(=O)OC3)/C)ccc1OC
• InChI: InChI=1S/C27H33NO7/c1-16(6-9-19-25(30)24-20(15-35-27(24)31)17(2)26(19)34-5)7-11-23(29)28-13-12-18-8-10-21(32-3)22(14-18)33-4/h6,8,10,14,30H,7,9,11-13,15H2,1-5H3,(H,28,29)/b16-6+
• InChIKey: CULOCSXJAVCCCF-OMCISZLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280425
• PubChem CID: 52905019

CALCULATED PROPERTIES

• Acid pKa: 9.758771
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.642098
• LogD (pH = 7.4): 4.640241
• Log P: 4.6421227
• Molar Refractivity: 134.2463 cm^3
• Polarizability: 51.092827 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds