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1044664-24-5 molecular structure
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(1R)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl acetate

ChemBase ID: 159256
Molecular Formular: C26H23F2NO4
Molecular Mass: 451.4619264
Monoisotopic Mass: 451.15951466
SMILES and InChIs

SMILES:
c1cc(ccc1[C@@H](CC[C@H]1C(=O)N([C@@H]1c1ccc(cc1)O)c1ccc(cc1)F)OC(=O)C)F
Canonical SMILES:
Oc1ccc(cc1)[C@@H]1[C@@H](CC[C@H](c2ccc(cc2)F)OC(=O)C)C(=O)N1c1ccc(cc1)F
InChI:
InChI=1S/C26H23F2NO4/c1-16(30)33-24(17-2-6-19(27)7-3-17)15-14-23-25(18-4-12-22(31)13-5-18)29(26(23)32)21-10-8-20(28)9-11-21/h2-13,23-25,31H,14-15H2,1H3/t23-,24-,25-/m1/s1
InChIKey:
HFQRXXWTCQBULQ-UBFVSLLYSA-N

Cite this record

CBID:159256 http://www.chembase.cn/molecule-159256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl acetate
IUPAC Traditional name
(1R)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl acetate
Synonyms
(3R,4S)-3-[(3S)-3-(Acetyloxy)-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2-azetidinone
3-O-Acetyl Ezetimibe
CAS Number
1044664-24-5
PubChem SID
162253391
PubChem CID
71312879

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A173795 external link Add to cart
PubChem 71312879 external link
Data Source Data ID Price
TRC
A173795 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312879 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.484303  H Acceptors
H Donor LogD (pH = 5.5) 5.0002084 
LogD (pH = 7.4) 4.996712  Log P 5.000253 
Molar Refractivity 118.0132 cm3 Polarizability 45.432987 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A173795 external link
A derivative of 2-azetidinone with antihyperlipoproteinemic properties.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Brunner, J., et al.: J. Biol. Chem., 253, 7538 (1978)
  • • Thurnhofer, H., et al.: Biochem., 29, 2142 (1978)
  • • Kvrno, L., et al.: J. Med. Chem., 48, 6035 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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