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Also known as: 114772-55-3, Des[2'-(1h-tetrazol-5-yl)] 2-cyanolosartan, 4'-[(2-butyl-4-chloro-5-hydroxymethyl-1h-imidazol-1-yl)methyl]-1,1'-biphenyl-2-carbonitrile, 2-n-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)-methyl]-5-(hydroxymethyl)imidazole, Mfcd16619233, Schembl541
Molecular Formula
C22H22ClN3O
Molecular Weight
379.9  g/mol
InChI Key
FGCNIDUBRIVYBP-UHFFFAOYSA-N

CAS 114772-55-3
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. 4'-[(2-butyl-4-chloro-5-hydroxymethyl-1h-imidazol-1-yl)methyl]-1,1'-biphenyl-2-carbonitrile

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

5. Mfcd16619233

6. Schembl541

7. Dtxsid90560148

8. Zinc34293938

9. Akos015896948

10. 4 Inverted Exclamation Mark -[(2-butyl-4-chloro-5-hydroxymethyl)-1h-imidazol-1-yl)methyl]-[1,1 Inverted Exclamation Mark -biphenyl]-2-carbonitrile

11. 4'-[[2-butyl-4-chloro-5-(hydroxymethyl)-1h-imidazol-1-yl]methyl]-[1,1'-biphenyl]-2-carbonitrile

12. As-13795

13. Cs-0110409

14. Ft-0697348

15. 772b553

16. A846445

17. 1-[(2'-cyano-biphenyl-4-yl) Methyl]-2-butyl-4-chloro-5-hydroxymethyl-imidazole

18. 1-[(2'-cyano-biphenyl-4-yl)methyl]-2-butyl-4-chloro-5-hydroxymethyl-imidazole

19. 1-[(2'-cyanobiphenyl-4-yl)methyl]-2-butyl-4-chloro-5-hydroxymethylimidazole

20. 2-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)methyl]-5-(hydroxymethyl)imidazole

21. 2-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)methyl]-5-hydroxymethyl-1h-imidazole

22. 2-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)methyl]-5-hydroxymethylimidazole

23. 2-n-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)-methyl]-5-(hydroxymethyl) Imidazole

24. 4'-[[2-butyl-4-chloro-5-(hydroxymethyl)-1h-imidazol-1-yl]methyl]-[1,1'-biphenyl]-2-carbonitrile; 2-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)methyl]-5-hydroxymethylimidazole; 4'-(2-butyl-4-chloro-5-hydroxymethyl-1h-imidazol-1-yl)-1,1'-biphenyl-2-carbonitrile

25. 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 379.9 g/mol
Molecular Formula C22H22ClN3O
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass379.1451400 g/mol
Monoisotopic Mass379.1451400 g/mol
Topological Polar Surface Area61.8 Ų
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

BUILDING BLOCK

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