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164256532 molecular structure
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(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

ChemBase ID: 200622
Molecular Formular: C26H20O9
Molecular Mass: 476.4316
Monoisotopic Mass: 476.11073222
SMILES and InChIs

SMILES:
C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
Canonical SMILES:
COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)c2ccc3c(c2)OCO3)cc(c1OC)OC
InChI:
InChI=1S/C26H20O9/c1-29-22-9-14(10-23(30-2)25(22)31-3)8-21-24(27)17-6-5-16(12-19(17)35-21)34-26(28)15-4-7-18-20(11-15)33-13-32-18/h4-12H,13H2,1-3H3/b21-8-
InChIKey:
BAVBCLFKILOYNV-WNFQYIGGSA-N

Cite this record

CBID:200622 http://www.chembase.cn/molecule-200622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate
IUPAC Traditional name
(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate
PubChem SID
164256532
PubChem CID
1758378

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1758378 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0139294  LogD (pH = 7.4) 4.0139294 
Log P 4.0139294  Molar Refractivity 124.0057 cm3
Polarizability 47.50798 Å3 Polar Surface Area 98.75 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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