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164255993 molecular structure
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(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-methylpropanoate

ChemBase ID: 200083
Molecular Formular: C21H20O6
Molecular Mass: 368.3799
Monoisotopic Mass: 368.12598836
SMILES and InChIs

SMILES:
C\1(=C\c2c(c(OC)ccc2)OC)/C(=O)c2c(O1)cc(OC(=O)C(C)C)cc2
Canonical SMILES:
COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C(C)C
InChI:
InChI=1S/C21H20O6/c1-12(2)21(23)26-14-8-9-15-17(11-14)27-18(19(15)22)10-13-6-5-7-16(24-3)20(13)25-4/h5-12H,1-4H3/b18-10-
InChIKey:
BBNJKZHCZOOPMJ-ZDLGFXPLSA-N

Cite this record

CBID:200083 http://www.chembase.cn/molecule-200083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-methylpropanoate
IUPAC Traditional name
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 2-methylpropanoate
PubChem SID
164255993
PubChem CID
1804955

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1804955 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7377148  LogD (pH = 7.4) 3.7377148 
Log P 3.7377148  Molar Refractivity 100.3065 cm3
Polarizability 38.432884 Å3 Polar Surface Area 71.06 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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