DSSTox_CID_3140

Synopsis, Chemistry

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Also known as: 64622-45-3, Pimeprofen, Staderm, Ibuprofenpiconol, Vesicum, 112017-99-9

Molecular Formula

C₁₉H₂₃NO₂

Molecular Weight

297.4 g/mol

InChI Key

ACEWLPOYLGNNHV-UHFFFAOYSA-N

FDA UNII

B0F91K5U4N

1 2D Structure

DSSTox_CID_3140

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

pyridin-2-ylmethyl 2-[4-(2-methylpropyl)phenyl]propanoate

2.1.2 InChI

InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3

2.1.3 InChI Key

ACEWLPOYLGNNHV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC2=CC=CC=N2

2.2 Other Identifiers

2.2.1 UNII

B0F91K5U4N

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Pimeprofen

2. Pimeprofen, (+)-isomer

3. Pimeprofen, (-)-isomer

2.3.2 Depositor-Supplied Synonyms

1. 64622-45-3

2. Pimeprofen

3. Staderm

4. Ibuprofenpiconol

5. Vesicum

6. 112017-99-9

7. 2-pyridylmethyl 2-(4-isobutylphenyl)propionate

8. Pyridin-2-ylmethyl 2-[4-(2-methylpropyl)phenyl]propanoate

9. Pyridin-2-ylmethyl 2-(4-isobutylphenyl)propanoate

10. Be-100

11. B0f91k5u4n

12. U-75630

13. Ibuprofen Piconol [usan:jan]

14. Be 100

15. Einecs 264-979-8

16. Unii-b0f91k5u4n

17. Pineprofen

18. U 75630

19. Staderm (tn)

20. 2-(p-isobutylphenyl)propionic Acid 2-pyridylmethyl Ester

21. 2-pyridylmethyl 2-(p-(2-methylpropyl)phenyl)propionate

22. Propionic Acid, 2-(p-isobutylphenyl)-, 2-pyridylmethyl Ester

23. Dsstox_cid_3140

24. 2-pyridylmethyl 2-(4-isobutylphenyl)propanoate

25. Alpha-methyl-4-(2-methylpropyl)benzeneacetic Acid 2-pyridinylmethyl Ester

26. Benzeneacetic Acid, Alpha-methyl-4-(2-methylpropyl)-, 2-pyridinylmethyl Ester

27. Dsstox_rid_97273

28. 2-pyridinylmethyl 2-(4-isobutylphenyl)propanoate

29. Dsstox_gsid_23140

30. Schembl36747

31. Ibuprofen Piconol [jan]

32. Chembl2106254

33. Dtxsid7023140

34. Ibuprofen Piconol [usan]

35. Chebi:31685

36. Ibuprofen Piconol (jp17/usan)

37. Bo-36

38. Ibuprofen Piconol [who-dd]

39. Bcp06021

40. Tox21_113700

41. Mfcd00866018

42. S6448

43. Akos022173026

44. Cs-7669

45. Ds-7242

46. Ncgc00249924-01

47. Cas-64622-45-3

48. Hy-101482

49. D01122

50. F17344

51. U75630

52. Sr-01000945224

53. Sr-01000945224-1

54. 2-pyridylmethyl (+/-)-p-isobutylhydratropate

55. Q27274225

56. 2-(4-isobutylphenyl)propionic Acid-2-pyridylmethyl Ester

57. Z1537603096

58. (+)-2-(p-isobutylphenyl)propionic Acid 2-pyridylmethyl Ester

59. (?)-2-(p-isobutylphenyl)propionic Acid 2-pyridylmethyl Ester

60. (pyridin-2-yl)methyl 2-[4-(2-methylpropyl)phenyl]propanoate

61. Benzeneacetic Acid, .alpha.-methyl-4-(2-methylpropyl)-, 2-pyridinylmethyl Ester

62. Benzeneacetic Acid, .alpha.-methyl-4-(2-methylpropyl)-, 2-pyridinylmethyl Ester, (+/-)-

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₃NO₂
Molecular Weight	297.4 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	297.172878976 g/mol
Monoisotopic Mass	297.172878976 g/mol
Topological Polar Surface Area	39.2 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	334
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1