CAS 55453-87-7

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Also known as: 55453-87-7, 2-(11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid, 6,11-dihydro-11-oxo-dibenz[b,e]oxepin-2-acetic acid, Artil, Hp 549, 2-(11-oxo-6h-benzo[c][1]benzoxepin-2-yl)acetic acid

Molecular Formula

C₁₆H₁₂O₄

Molecular Weight

268.26 g/mol

InChI Key

QFGMXJOBTNZHEL-UHFFFAOYSA-N

FDA UNII

2KH283Q0Z5

1 2D Structure

CAS 55453-87-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid

2.1.2 InChI

InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)

2.1.3 InChI Key

QFGMXJOBTNZHEL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O

2.2 Other Identifiers

2.2.1 UNII

2KH283Q0Z5

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Hp 549

2.3.2 Depositor-Supplied Synonyms

1. 55453-87-7

2. 2-(11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic Acid

3. 6,11-dihydro-11-oxo-dibenz[b,e]oxepin-2-acetic Acid

4. Artil

5. Hp 549

6. 2-(11-oxo-6h-benzo[c][1]benzoxepin-2-yl)acetic Acid

7. P 720549

8. 6,11-dihydro-11-oxodibenz[b,e]oxepin-2-acetic Acid

9. Dibenz[b,e]oxepin-2-acetic Acid, 6,11-dihydro-11-oxo-

10. (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic Acid

11. Hp-549

12. Nsc-300907

13. 6,11-dihydro-11-oxodibenz(b,e)oxepin-2-acetic Acid

14. Olopatadine Related Compound C

15. 2kh283q0z5

16. Nsc300907

17. Dibenz(b,e)oxepin-2-acetic Acid, 6,11-dihydro-11-oxo-

18. P-720549

19. Isoxepacum

20. 2-(11-oxo-6,11-dihydrodibenzo-[b,e]oxepin-2-yl)acetic Acid

21. Isoxepacum [inn-latin]

22. (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic Acid (isoxepac)

23. Nd4-b2

24. Nsc 300907

25. Brn 1320243

26. Isoxepac [usan:inn:ban]

27. Unii-2kh283q0z5

28. Artil (tn)

29. Isoxepac [usan]

30. Isoxepac (usan/inn)

31. Isoxepac [inn]

32. Isoxepac [mi]

33. 6,e]oxepin-2-acetic Acid

34. Dsstox_cid_31561

35. Dsstox_rid_97446

36. Dsstox_gsid_57772

37. Schembl24970

38. 5-18-08-00457 (beilstein Handbook Reference)

39. Chembl33211

40. 11-oxo-6,11-dihydrodibenz[b,e]oxepin-2-acetic Acid

41. Zinc1595

42. Dtxsid8057772

43. Chebi:135102

44. Bcp12544

45. Olopatadine Usp Related Compound C

46. Tox21_113815

47. Dibenz[b, 6,11-dihydro-11-oxo-

48. Mfcd00242952

49. S5044

50. Akos015895231

51. Ab05479

52. Ac-4725

53. Ccg-267128

54. Hy-w050088

55. Ncgc00253693-01

56. Ts-03511

57. Cas-55453-87-7

58. Db-002606

59. Hp-720549

60. Cs-0031651

61. D4242

62. Ft-0630680

63. P-549

64. D04638

65. Olopatadine Related Compound C [usp-rs]

66. 453d877

67. A830652

68. 6h-11-oxodibenzo[b,e]oxepin-2-acetic Acid

69. Q-100635

70. 6,11-hydro-11-oxo-dibenz[b,e]oxepin-2-acetic Acid

71. Olopatadine Related Compound C [usp Impurity]

72. Q27254870

73. 6,11-dihydro-11-oxodibenz[b,e]oxepin-2-yl Acetic Acid

74. 2-(11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)aceticacid

75. (11-oxo-6,11-dihydro-dibenzo[b,e]oxepin-2-yl)-acetic Acid

76. 6,11-dihydro-11-oxodibenzo[b,e]oxepin-2-acetic Acid

77. 2-{2-oxo-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic Acid

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₂O₄
Molecular Weight	268.26 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	268.07355886 g/mol
Monoisotopic Mass	268.07355886 g/mol
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	392
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