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164256242 molecular structure
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ethyl 2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}-2-phenylacetate

ChemBase ID: 200332
Molecular Formular: C27H24O7
Molecular Mass: 460.47526
Monoisotopic Mass: 460.15220311
SMILES and InChIs

SMILES:
C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(C(=O)OCC)c1ccccc1)cc2
Canonical SMILES:
CCOC(=O)C(c1ccccc1)Oc1ccc2c(c1)O/C(=C\c1ccc(c(c1)OC)OC)/C2=O
InChI:
InChI=1S/C27H24O7/c1-4-32-27(29)26(18-8-6-5-7-9-18)33-19-11-12-20-22(16-19)34-24(25(20)28)15-17-10-13-21(30-2)23(14-17)31-3/h5-16,26H,4H2,1-3H3/b24-15-
InChIKey:
VHCOIJNRKXHLBM-IWIPYMOSSA-N

Cite this record

CBID:200332 http://www.chembase.cn/molecule-200332.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}-2-phenylacetate
IUPAC Traditional name
ethyl 2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}-2-phenylacetate
PubChem SID
164256242
PubChem CID
5857556

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5857556 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.646375  LogD (pH = 7.4) 4.646375 
Log P 4.646375  Molar Refractivity 126.3961 cm3
Polarizability 48.707813 Å3 Polar Surface Area 80.29 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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