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164266100 molecular structure
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propan-2-yl 2-{[(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

ChemBase ID: 210190
Molecular Formular: C24H26O8
Molecular Mass: 442.45844
Monoisotopic Mass: 442.16276779
SMILES and InChIs

SMILES:
c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OCC(=O)OC(C)C
Canonical SMILES:
COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3C)OCC(=O)OC(C)C)cc(c1OC)OC
InChI:
InChI=1S/C24H26O8/c1-13(2)31-21(25)12-30-17-8-7-16-22(26)18(32-23(16)14(17)3)9-15-10-19(27-4)24(29-6)20(11-15)28-5/h7-11,13H,12H2,1-6H3/b18-9-
InChIKey:
DJKMNIMQGOTBSM-NVMNQCDNSA-N

Cite this record

CBID:210190 http://www.chembase.cn/molecule-210190.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl 2-{[(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
IUPAC Traditional name
isopropyl 2-{[(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetate
PubChem SID
164266100
PubChem CID
1790276

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1790276 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.482271  LogD (pH = 7.4) 3.482271 
Log P 3.482271  Molar Refractivity 117.9614 cm3
Polarizability 45.289234 Å3 Polar Surface Area 89.52 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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