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164266147 molecular structure
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(2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

ChemBase ID: 210237
Molecular Formular: C25H29NO6
Molecular Mass: 439.50086
Monoisotopic Mass: 439.19948765
SMILES and InChIs

SMILES:
c12O/C(=C\c3c(cc(c(c3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCC(CC1)C)O
Canonical SMILES:
COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2CN1CCC(CC1)C)O)OC
InChI:
InChI=1S/C25H29NO6/c1-15-7-9-26(10-8-15)14-18-19(27)6-5-17-24(28)23(32-25(17)18)12-16-11-21(30-3)22(31-4)13-20(16)29-2/h5-6,11-13,15,27H,7-10,14H2,1-4H3/b23-12-
InChIKey:
CUEJDLGYXZXMPX-FMCGGJTJSA-N

Cite this record

CBID:210237 http://www.chembase.cn/molecule-210237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
IUPAC Traditional name
(2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem SID
164266147
PubChem CID
1790687

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 1790687 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.1433735  H Acceptors
H Donor LogD (pH = 5.5) 1.5630631 
LogD (pH = 7.4) 2.2451453  Log P 2.2229576 
Molar Refractivity 123.6501 cm3 Polarizability 47.120262 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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