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(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(3,4,5-trifluorophenyl)hex-4-enamide
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ChemBase ID:
224903
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Molecular Formular:
C23H22F3NO5
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Molecular Mass:
449.4196896
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Monoisotopic Mass:
449.14500747
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SMILES and InChIs
SMILES:
c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1cc(c(c(c1)F)F)F)\C)OC)C)COC2=O
Canonical SMILES:
COc1c(C/C=C(/CCC(=O)Nc2cc(F)c(c(c2)F)F)\C)c(O)c2c(c1C)COC2=O
InChI:
InChI=1S/C23H22F3NO5/c1-11(5-7-18(28)27-13-8-16(24)20(26)17(25)9-13)4-6-14-21(29)19-15(10-32-23(19)30)12(2)22(14)31-3/h4,8-9,29H,5-7,10H2,1-3H3,(H,27,28)/b11-4+
InChIKey:
YTTHJUWDOFBRNO-NYYWCZLTSA-N
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Cite this record
CBID:224903 http://www.chembase.cn/molecule-224903.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-(3,4,5-trifluorophenyl)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-(3,4,5-trifluorophenyl)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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9.758681
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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5.3899813
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LogD (pH = 7.4)
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5.388123
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Log P
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5.390005
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Molar Refractivity
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114.1599 cm3
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Polarizability
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41.53995 Å3
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Polar Surface Area
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84.86 Å2
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Rotatable Bonds
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7
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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