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(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-[4-(trifluoromethoxy)phenyl]hex-4-enamide
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ChemBase ID:
224806
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Molecular Formular:
C24H24F3NO6
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Molecular Mass:
479.4456696
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Monoisotopic Mass:
479.15557215
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SMILES and InChIs
SMILES:
c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1ccc(OC(F)(F)F)cc1)\C)OC)C)COC2=O
Canonical SMILES:
COc1c(C/C=C(/CCC(=O)Nc2ccc(cc2)OC(F)(F)F)\C)c(O)c2c(c1C)COC2=O
InChI:
InChI=1S/C24H24F3NO6/c1-13(5-11-19(29)28-15-6-8-16(9-7-15)34-24(25,26)27)4-10-17-21(30)20-18(12-33-23(20)31)14(2)22(17)32-3/h4,6-9,30H,5,10-12H2,1-3H3,(H,28,29)/b13-4+
InChIKey:
DMLAGDCXJAOFCX-YIXHJXPBSA-N
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Cite this record
CBID:224806 http://www.chembase.cn/molecule-224806.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-[4-(trifluoromethoxy)phenyl]hex-4-enamide
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IUPAC Traditional name
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(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[4-(trifluoromethoxy)phenyl]hex-4-enamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.758765
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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6.3929873
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LogD (pH = 7.4)
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6.391129
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Log P
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6.393011
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Molar Refractivity
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116.581 cm3
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Polarizability
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44.206154 Å3
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Polar Surface Area
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94.09 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent