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164161-49-3 molecular structure
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methyl 5-(benzyloxy)-4-methoxy-2-nitrobenzoate

ChemBase ID: 69272
Molecular Formular: C16H15NO6
Molecular Mass: 317.2934
Monoisotopic Mass: 317.08993721
SMILES and InChIs

SMILES:
C(=O)(c1c(cc(c(c1)OCc1ccccc1)OC)[N+](=O)[O-])OC
Canonical SMILES:
COC(=O)c1cc(OCc2ccccc2)c(cc1[N+](=O)[O-])OC
InChI:
InChI=1S/C16H15NO6/c1-21-14-9-13(17(19)20)12(16(18)22-2)8-15(14)23-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKey:
SHQBNKDRVJNGDX-UHFFFAOYSA-N

Cite this record

CBID:69272 http://www.chembase.cn/molecule-69272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-(benzyloxy)-4-methoxy-2-nitrobenzoate
IUPAC Traditional name
methyl 5-(benzyloxy)-4-methoxy-2-nitrobenzoate
Synonyms
Methyl 5-benzyloxy-4-methoxy-2-nitrobenzoate
CAS Number
164161-49-3
MDL Number
MFCD17168894
PubChem SID
162034999
PubChem CID
22667156

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22667156 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3258376  LogD (pH = 7.4) 3.3258376 
Log P 3.3258376  Molar Refractivity 81.9428 cm3
Polarizability 31.300184 Å3 Polar Surface Area 87.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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