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343272-53-7 molecular structure
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1,5-bis(6-methoxynaphthalen-2-yl)pentan-3-one

ChemBase ID: 174896
Molecular Formular: C27H26O3
Molecular Mass: 398.49354
Monoisotopic Mass: 398.18819469
SMILES and InChIs

SMILES:
c12c(ccc(c1)CCC(=O)CCc1ccc3c(c1)ccc(c3)OC)cc(cc2)OC
Canonical SMILES:
COc1ccc2c(c1)ccc(c2)CCC(=O)CCc1ccc2c(c1)ccc(c2)OC
InChI:
InChI=1S/C27H26O3/c1-29-26-13-9-21-15-19(3-7-23(21)17-26)5-11-25(28)12-6-20-4-8-24-18-27(30-2)14-10-22(24)16-20/h3-4,7-10,13-18H,5-6,11-12H2,1-2H3
InChIKey:
UMTKETXRHOPDDD-UHFFFAOYSA-N

Cite this record

CBID:174896 http://www.chembase.cn/molecule-174896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-bis(6-methoxynaphthalen-2-yl)pentan-3-one
IUPAC Traditional name
1,5-bis(6-methoxynaphthalen-2-yl)pentan-3-one
Synonyms
1,5-Bis(6-methoxy-2-naphthalenyl)-3-pentanone
Nabumetone Dimer Impurity
CAS Number
343272-53-7
PubChem SID
164230806
PubChem CID
71750882

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N200515 external link Add to cart
PubChem 71750882 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71750882 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.935226  H Acceptors
H Donor LogD (pH = 5.5) 6.327708 
LogD (pH = 7.4) 6.327708  Log P 6.327708 
Molar Refractivity 120.6674 cm3 Polarizability 49.3974 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N200515 external link
An impurity in a Nabumetone (N200500) drug substance.

REFERENCES

REFERENCES

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  • • Friedel, H., et al.: Drugs, 35, 504 (1988)
  • • Davies, N., et al.: Clin. Pharmacokinet., 33, 403 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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