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164266236 molecular structure
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(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate

ChemBase ID: 210326
Molecular Formular: C25H18O8
Molecular Mass: 446.40562
Monoisotopic Mass: 446.10016754
SMILES and InChIs

SMILES:
C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(OC(=O)c1c(OC)cccc1OC)cc2
Canonical SMILES:
COc1cccc(c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O)OC
InChI:
InChI=1S/C25H18O8/c1-28-18-4-3-5-19(29-2)23(18)25(27)32-15-7-8-16-20(12-15)33-22(24(16)26)11-14-6-9-17-21(10-14)31-13-30-17/h3-12H,13H2,1-2H3/b22-11-
InChIKey:
PPSBORBPBJBLDW-JJFYIABZSA-N

Cite this record

CBID:210326 http://www.chembase.cn/molecule-210326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate
IUPAC Traditional name
(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl 2,6-dimethoxybenzoate
PubChem SID
164266236
PubChem CID
1791288

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1791288 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.171601  LogD (pH = 7.4) 4.171601 
Log P 4.171601  Molar Refractivity 117.5425 cm3
Polarizability 44.96832 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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