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164266178 molecular structure
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(2Z)-6-hydroxy-7-(piperidin-1-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

ChemBase ID: 210268
Molecular Formular: C24H27NO6
Molecular Mass: 425.47428
Monoisotopic Mass: 425.18383759
SMILES and InChIs

SMILES:
c12O/C(=C\c3c(cc(c(c3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCCCC1)O
Canonical SMILES:
COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCCC1)O)OC
InChI:
InChI=1S/C24H27NO6/c1-28-19-13-21(30-3)20(29-2)11-15(19)12-22-23(27)16-7-8-18(26)17(24(16)31-22)14-25-9-5-4-6-10-25/h7-8,11-13,26H,4-6,9-10,14H2,1-3H3/b22-12-
InChIKey:
WWEANTNJHMLRSY-UUYOSTAYSA-N

Cite this record

CBID:210268 http://www.chembase.cn/molecule-210268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-6-hydroxy-7-(piperidin-1-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
IUPAC Traditional name
(2Z)-6-hydroxy-7-(piperidin-1-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem SID
164266178
PubChem CID
1790882

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1790882 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.184259  H Acceptors
H Donor LogD (pH = 5.5) 1.184314 
LogD (pH = 7.4) 2.0821114  Log P 2.053215 
Molar Refractivity 119.1015 cm3 Polarizability 45.281574 Å3
Polar Surface Area 77.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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

PATENTS

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