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164280716 molecular structure
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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

ChemBase ID: 224806
Molecular Formular: C24H24F3NO6
Molecular Mass: 479.4456696
Monoisotopic Mass: 479.15557215
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

Cite this record

CBID:224806 http://www.chembase.cn/molecule-224806.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[4-(trifluoromethoxy)phenyl]hex-4-enamide
PubChem SID
164280716
PubChem CID
52905333

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 52905333 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.758765  H Acceptors
H Donor LogD (pH = 5.5) 6.3929873 
LogD (pH = 7.4) 6.391129  Log P 6.393011 
Molar Refractivity 116.581 cm3 Polarizability 44.206154 Å3
Polar Surface Area 94.09 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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