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CAS 114772-55-3
PharmaCompass
CAS 114772-55-3
Also known as: 114772-55-3, Des[2'-(1h-tetrazol-5-yl)] 2-cyanolosartan, C22h22cln3o, 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile, 4'-[(2-butyl-4-chloro-5-hydroxymethyl-1h-imidazol-1-yl)methyl]-1,1'-biphenyl-2-carbonitrile, 4'-((2-butyl-4-chloro-5-(hydroxymethyl)-1h-imidazol-1-yl)methyl)-[1,1'-biphenyl]-2-carbonitrile
Molecular Formula
C22H22ClN3O
Molecular Weight
379.888  g/mol
InChI Key
FGCNIDUBRIVYBP-UHFFFAOYSA-N

1 2D Structure

CAS 114772-55-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile
2.1.2 InChI
InChI=1S/C22H22ClN3O/c1-2-3-8-21-25-22(23)20(15-27)26(21)14-16-9-11-17(12-10-16)19-7-5-4-6-18(19)13-24/h4-7,9-12,27H,2-3,8,14-15H2,1H3
2.1.3 InChI Key
FGCNIDUBRIVYBP-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)CO)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 114772-55-3

2. Des[2'-(1h-tetrazol-5-yl)] 2-cyanolosartan

3. C22h22cln3o

4. 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile

5. 4'-[(2-butyl-4-chloro-5-hydroxymethyl-1h-imidazol-1-yl)methyl]-1,1'-biphenyl-2-carbonitrile

6. 4'-((2-butyl-4-chloro-5-(hydroxymethyl)-1h-imidazol-1-yl)methyl)-[1,1'-biphenyl]-2-carbonitrile

7. 4'-[[2-butyl-4-chloro-5-(hydroxymethyl)-1h-imidazol-1-yl]methyl]-[1,1'-biphenyl]-2-carbonitrile

8. 4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-carbonitrile

9. Schembl541

10. Dtxsid90560148

11. Molport-023-299-445

12. Zinc34293938

13. Akos015896948

14. Acn-001498

15. Ak312290

16. An-33256

17. As-13795

18. Kb-188441

19. Bg01667795

20. Ft-0697348

21. X8011

22. J10334

23. 772b553

24. I06-2569

25. 1-[(2'-cyano-biphenyl-4-yl) Methyl]-2-butyl-4-chloro-5-hydroxymethyl-imidazole

26. 1-[(2'-cyano-biphenyl-4-yl)methyl]-2-butyl-4-chloro-5-hydroxymethyl-imidazole

27. 1-[(2'-cyanobiphenyl-4-yl)methyl]-2-butyl-4-chloro-5-hydroxymethylimidazole

28. 2-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)methyl]-5-(hydroxymethyl)imidazole

29. 2-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)methyl]-5-hydroxymethyl-1h-imidazole

30. 2-n-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)-methyl]-5-(hydroxymethyl) Imidazole

31. 2-n-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)-methyl]-5-(hydroxymethyl)imidazole

32. [1,1'-biphenyl]-2-carbonitrile,4'-[[2-butyl-4-chloro-5-(hydroxymethyl)-1h-imidazol-1-yl]methyl]-

33. 4 Inverted Exclamation Mark -[(2-butyl-4-chloro-5-hydroxymethyl)-1h-imidazol-1-yl)methyl]-[1,1 Inverted Exclamation Mark -biphenyl]-2-carbonitrile

34. 4'-[(2-butyl-4-chloro-5-hydroxymethyl)-1h-imidazol-1-yl)methyl]-[1,1'-biphenyl]-2-carbonitrile

35. 4'-{[2-butyl-4-chloro-5-(hydroxymethyl)-1h-imidazol-1-yl]methyl}[1,1'-biphenyl]-2-carbonitrile

2.3 Create Date
2007-02-09
3 Chemical and Physical Properties
Molecular Weight 379.888 g/mol
Molecular Formula C22H22ClN3O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass379.145 g/mol
Monoisotopic Mass379.145 g/mol
Topological Polar Surface Area61.8 A^2
Heavy Atom Count27
Formal Charge0
Complexity499
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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