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164256098 molecular structure
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prop-2-en-1-yl 2-{[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

ChemBase ID: 200188
Molecular Formular: C23H22O8
Molecular Mass: 426.41598
Monoisotopic Mass: 426.13146766
SMILES and InChIs

SMILES:
C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)OCC=C)cc2
Canonical SMILES:
C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(c(c1OC)OC)OC)/C2=O
InChI:
InChI=1S/C23H22O8/c1-5-10-29-20(24)13-30-15-7-8-16-18(12-15)31-19(21(16)25)11-14-6-9-17(26-2)23(28-4)22(14)27-3/h5-9,11-12H,1,10,13H2,2-4H3/b19-11-
InChIKey:
HLKUYONUBRGAFN-ODLFYWEKSA-N

Cite this record

CBID:200188 http://www.chembase.cn/molecule-200188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
prop-2-en-1-yl 2-{[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
IUPAC Traditional name
prop-2-en-1-yl 2-{[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetate
PubChem SID
164256098
PubChem CID
1805357

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1805357 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9267163  LogD (pH = 7.4) 2.9267163 
Log P 2.9267163  Molar Refractivity 112.9155 cm3
Polarizability 43.283028 Å3 Polar Surface Area 89.52 Å2
Rotatable Bonds 10  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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