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164266206 molecular structure
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(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate

ChemBase ID: 210296
Molecular Formular: C21H21NO6
Molecular Mass: 383.39454
Monoisotopic Mass: 383.1368874
SMILES and InChIs

SMILES:
c12O/C(=C\c3c(cc(cc3)OC)OC)/C(=O)c1ccc(c2C)OC(=O)N(C)C
Canonical SMILES:
COc1cc(OC)ccc1/C=C/1\Oc2c(C1=O)ccc(c2C)OC(=O)N(C)C
InChI:
InChI=1S/C21H21NO6/c1-12-16(28-21(24)22(2)3)9-8-15-19(23)18(27-20(12)15)10-13-6-7-14(25-4)11-17(13)26-5/h6-11H,1-5H3/b18-10-
InChIKey:
QFFKNSFWTLVRDB-ZDLGFXPLSA-N

Cite this record

CBID:210296 http://www.chembase.cn/molecule-210296.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate
IUPAC Traditional name
(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl N,N-dimethylcarbamate
PubChem SID
164266206
PubChem CID
1791084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1791084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1214209  LogD (pH = 7.4) 3.1214209 
Log P 3.1214209  Molar Refractivity 104.6164 cm3
Polarizability 39.504463 Å3 Polar Surface Area 74.3 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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