CAS 1951-26-4

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Also known as: 1951-26-4, 2-butyl-3-(3,5-diiodo-4-hydroxybenzoyl)benzofuran, (2-butylbenzofuran-3-yl)(4-hydroxy-3,5-diiodophenyl)methanone, L-3373, 3-(4-hydroxy-3,5-diiodo)-benzoyl-2-butyl benzofuran, Einecs 217-773-7

Molecular Formula

C₁₉H₁₆I₂O₃

Molecular Weight

546.1 g/mol

InChI Key

PNFMEGSMKIHDFZ-UHFFFAOYSA-N

FDA UNII

D8YC83C05N

1 2D Structure

CAS 1951-26-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone

2.1.2 InChI

InChI=1S/C19H16I2O3/c1-2-3-7-16-17(12-6-4-5-8-15(12)24-16)18(22)11-9-13(20)19(23)14(21)10-11/h4-6,8-10,23H,2-3,7H2,1H3

2.1.3 InChI Key

PNFMEGSMKIHDFZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)O)I

2.2 Other Identifiers

2.2.1 UNII

D8YC83C05N

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1951-26-4

2. 2-butyl-3-(3,5-diiodo-4-hydroxybenzoyl)benzofuran

3. (2-butylbenzofuran-3-yl)(4-hydroxy-3,5-diiodophenyl)methanone

4. L-3373

5. 3-(4-hydroxy-3,5-diiodo)-benzoyl-2-butyl Benzofuran

6. Einecs 217-773-7

7. 2-n-butyl-3-(3,5-diiodo-4-hydroxy Benzoyl) Benzofuran

8. D8yc83c05n

9. Chebi:79661

10. L 3373

11. (2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone

12. Methanone, (2-butyl-3-benzofuranyl)(4-hydroxy-3,5-diiodophenyl)-

13. Nsc85437

14. Nsc-85437

15. S-1086

16. 2-butyl-3-[3,5-diiodo-4-hydroxybenzoyl]benzofuran

17. 2-butyl-3-(4-hydroxy3,5-diiodobenyl)-benzofuran

18. Unii-d8yc83c05n

19. (2-butylbenzofuran-3-yl)(4-hydroxy-3,5-diiodophenyl)ketone

20. Amiodarone Impurity D

21. (2-butylbenzofuran-3-yl) (4-hydroxy-3,5-diiodophenyl) Ketone

22. Amiodarone Related Compound 2

23. Schembl6335384

24. Amiodarone Metabolite M3

25. Chembl3526986

26. Bdbm18962

27. Amy3318

28. Dtxsid20173164

29. Usp Amiodarone Related Compound D

30. Zinc3981799

31. Amiodarone Related Compound B

32. (2-butyl-benzofuran-3-yl)-(4-hydroxy-3,5-diiodo-phenyl)-methanone

33. Mfcd02675787

34. Nsc 85437

35. Akos015889739

36. Ac-13412

37. As-12154

38. Db-020748

39. Ft-0633932

40. L3373

41. O-dealkylated Metabolite Of Amiodarone

42. S 1086

43. 951b264

44. A813783

45. 2-butyl-3-(3,5-diiodo-4-hydroxybenzoyl)benzofurane

46. 2-butyl-3-(4-hydroxy-3,5-diiodobenzoyl)benzofuran

47. W-107694

48. 2-n-butyl-3-(3,5-diiodo-4-hydroxybenzoyl)benzofuran

49. Q27148784

50. Amiodarone Hydrochloride Impurity D [ep Impurity]

51. 2-n-butyl-3-(3',5'-diiodo-4'-hydroxybenzoyl)benzo-furan

52. 4-[(2-butyl-1-benzofuran-3-yl)carbonyl]-2,6-diiodophenol

53. (2-butyl-3-benzofuranyl)(4-hydroxy-3,5-diiodophenyl)methanone

54. Ketone, 2-butyl-3-benzofuranyl 4-hydroxy-3,5-diiodophenyl

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₆I₂O₃
Molecular Weight	546.1 g/mol
XLogP3	6.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	545.91889 g/mol
Monoisotopic Mass	545.91889 g/mol
Topological Polar Surface Area	50.4 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	432
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1