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164256364 molecular structure
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benzyl 2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

ChemBase ID: 200454
Molecular Formular: C27H24O8
Molecular Mass: 476.47466
Monoisotopic Mass: 476.14711773
SMILES and InChIs

SMILES:
C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)OCc1ccccc1)cc2
Canonical SMILES:
COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCC(=O)OCc2ccccc2)cc(c1OC)OC
InChI:
InChI=1S/C27H24O8/c1-30-23-12-18(13-24(31-2)27(23)32-3)11-22-26(29)20-10-9-19(14-21(20)35-22)33-16-25(28)34-15-17-7-5-4-6-8-17/h4-14H,15-16H2,1-3H3/b22-11-
InChIKey:
BRIZIPHETJTQAW-JJFYIABZSA-N

Cite this record

CBID:200454 http://www.chembase.cn/molecule-200454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
IUPAC Traditional name
benzyl 2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetate
PubChem SID
164256364
PubChem CID
1757913

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1757913 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9199398  LogD (pH = 7.4) 3.9199398 
Log P 3.9199398  Molar Refractivity 128.3654 cm3
Polarizability 49.404922 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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