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937602-33-0 molecular structure
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methyl 4-{2-[4-(benzyloxy)phenoxy]ethoxy}benzoate

ChemBase ID: 44122
Molecular Formular: C23H22O5
Molecular Mass: 378.41778
Monoisotopic Mass: 378.1467238
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)OCCOc1ccc(OCc2ccccc2)cc1)OC
Canonical SMILES:
COC(=O)c1ccc(cc1)OCCOc1ccc(cc1)OCc1ccccc1
InChI:
InChI=1S/C23H22O5/c1-25-23(24)19-7-9-20(10-8-19)26-15-16-27-21-11-13-22(14-12-21)28-17-18-5-3-2-4-6-18/h2-14H,15-17H2,1H3
InChIKey:
VNVHQDMCBBLSOQ-UHFFFAOYSA-N

Cite this record

CBID:44122 http://www.chembase.cn/molecule-44122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-{2-[4-(benzyloxy)phenoxy]ethoxy}benzoate
IUPAC Traditional name
methyl 4-{2-[4-(benzyloxy)phenoxy]ethoxy}benzoate
Synonyms
Methyl 4-{2-[4-(benzyloxy)phenoxy]-ethoxy}benzenecarboxylate
methyl 4-{2-[4-(benzyloxy)phenoxy]ethoxy}benzenecarboxylate
Methyl 4-{2-[4-(benzyloxy)phenoxy]ethoxy}benzoate
CAS Number
937602-33-0
MDL Number
MFCD08689801
PubChem SID
162048885
PubChem CID
18526220

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18526220 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.029903  LogD (pH = 7.4) 5.029903 
Log P 5.029903  Molar Refractivity 106.1745 cm3
Polarizability 41.482334 Å3 Polar Surface Area 53.99 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
163 - 165 °C expand Show data source
163-165°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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