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937602-11-4 molecular structure
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1-(4-{3-[4-(benzyloxy)phenoxy]propoxy}phenyl)ethan-1-one

ChemBase ID: 43928
Molecular Formular: C24H24O4
Molecular Mass: 376.44496
Monoisotopic Mass: 376.16745925
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)OCCCOc1ccc(OCc2ccccc2)cc1)C
Canonical SMILES:
CC(=O)c1ccc(cc1)OCCCOc1ccc(cc1)OCc1ccccc1
InChI:
InChI=1S/C24H24O4/c1-19(25)21-8-10-22(11-9-21)26-16-5-17-27-23-12-14-24(15-13-23)28-18-20-6-3-2-4-7-20/h2-4,6-15H,5,16-18H2,1H3
InChIKey:
BBGXSLZJTXHEAA-UHFFFAOYSA-N

Cite this record

CBID:43928 http://www.chembase.cn/molecule-43928.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-{3-[4-(benzyloxy)phenoxy]propoxy}phenyl)ethan-1-one
IUPAC Traditional name
1-(4-{3-[4-(benzyloxy)phenoxy]propoxy}phenyl)ethanone
Synonyms
1-(4-{3-[4-(benzyloxy)phenoxy]propoxy}phenyl)-1-ethanone
1-(4-{3-[4-(Benzyloxy)phenoxy]propoxy}phenyl)-1-ethanone
4'-{3-[4-(Benzyloxy)phenoxy]propoxy}acetophenone
1-(4-{3-[4-(Benzyloxy)phenoxy]propoxy}-phenyl)-1-ethanone
CAS Number
937602-11-4
MDL Number
MFCD08689786
PubChem SID
162048691
PubChem CID
18526197

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18526197 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.27594  H Acceptors
H Donor LogD (pH = 5.5) 4.6440334 
LogD (pH = 7.4) 4.6440334  Log P 4.6440334 
Molar Refractivity 109.4174 cm3 Polarizability 42.649933 Å3
Polar Surface Area 44.76 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76 - 78 °C expand Show data source
76-78°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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