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1046118-44-8 molecular structure
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2-[2-(4-fluorophenyl)-1-hydroxy-2-oxo-1-phenylethyl]-2-hydroxy-4-methyl-3-oxo-N-phenylpentanamide

ChemBase ID: 167808
Molecular Formular: C26H24FNO5
Molecular Mass: 449.4708632
Monoisotopic Mass: 449.16385109
SMILES and InChIs

SMILES:
C(C(=O)Nc1ccccc1)(C(C(=O)c1ccc(cc1)F)(O)c1ccccc1)(C(=O)C(C)C)O
Canonical SMILES:
Fc1ccc(cc1)C(=O)C(C(C(=O)C(C)C)(C(=O)Nc1ccccc1)O)(c1ccccc1)O
InChI:
InChI=1S/C26H24FNO5/c1-17(2)22(29)26(33,24(31)28-21-11-7-4-8-12-21)25(32,19-9-5-3-6-10-19)23(30)18-13-15-20(27)16-14-18/h3-17,32-33H,1-2H3,(H,28,31)
InChIKey:
KNFWPOXFDYWKMV-UHFFFAOYSA-N

Cite this record

CBID:167808 http://www.chembase.cn/molecule-167808.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(4-fluorophenyl)-1-hydroxy-2-oxo-1-phenylethyl]-2-hydroxy-4-methyl-3-oxo-N-phenylpentanamide
IUPAC Traditional name
2-[2-(4-fluorophenyl)-1-hydroxy-2-oxo-1-phenylethyl]-2-hydroxy-4-methyl-3-oxo-N-phenylpentanamide
Synonyms
5,6-Dideoxy-1-C-(4-fluorophenyl)-5-methyl-2-C-phenyl-3-C-[(phenylamino)carbonyl]-hexos-4-ulose
Dihydroxy Diketo Atorvastatin Impurity
CAS Number
1046118-44-8
PubChem SID
162261941
PubChem CID
24999339

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D452740 external link Add to cart
PubChem 24999339 external link
Data Source Data ID Price
TRC
D452740 external link Add to cart Please log in.
Data Source Data ID
PubChem 24999339 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.731471  H Acceptors
H Donor LogD (pH = 5.5) 4.734316 
LogD (pH = 7.4) 4.7323236  Log P 4.734341 
Molar Refractivity 122.0535 cm3 Polarizability 46.476562 Å3
Polar Surface Area 103.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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 - D452740 external link
Atorvastatin (A791750) impurity. A stable Atorvastatin formulation.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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