Bisoxatin acetate

Synopsis, Chemistry

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Also known as: 14008-48-1, Wy 8138, Wy-8138, 79w5lfs83k, Laxonalin, Maratan

Molecular Formula

C₂₄H₁₉NO₆

Molecular Weight

417.4 g/mol

InChI Key

ZCBJDQBSLZREAA-UHFFFAOYSA-N

FDA UNII

79W5LFS83K

1 2D Structure

Bisoxatin acetate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[2-(4-acetyloxyphenyl)-3-oxo-4H-1,4-benzoxazin-2-yl]phenyl] acetate

2.1.2 InChI

InChI=1S/C24H19NO6/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)23(28)25-21-5-3-4-6-22(21)31-24/h3-14H,1-2H3,(H,25,28)

2.1.3 InChI Key

ZCBJDQBSLZREAA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)OC1=CC=C(C=C1)C2(C(=O)NC3=CC=CC=C3O2)C4=CC=C(C=C4)OC(=O)C

2.2 Other Identifiers

2.2.1 UNII

79W5LFS83K

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bisoxatin Diacetate

2.3.2 Depositor-Supplied Synonyms

1. 14008-48-1

2. Wy 8138

3. Wy-8138

4. 79w5lfs83k

5. Laxonalin

6. Maratan

7. 2,2-bis(p-hydroxyphenyl)-2h-1,4-benzoxazin-3(4h)-one Diacetate

8. 2h-1,4-benzoxazin-3(4h)-one, 2,2-bis(4-(acetyloxy)phenyl)-

9. Ncgc00182998-01

10. Metrolax

11. Wylaxine

12. Talsis

13. Tasis

14. Kritel Tropfen

15. (3-oxo-3,4-dihydro-2h-benzo[b][1,4]oxazine-2,2-diyl)bis(4,1-phenylene) Diacetate

16. Bisoxatin Acetate [usan:jan]

17. Einecs 237-820-5

18. Brn 0589169

19. Unii-79w5lfs83k

20. 2,2-bis(4-acetoxyphenyl)-2h-1,4-benzoxazin-3(4h)-one

21. 2,2-bis(4-acetoxyphenyl)-3-oxo-2,3-dihydrobenz-1,4-oxazine

22. 2h-1,4-benzoazin-3(4h)-one, 2,2-bis(4-(acetoxy)phenyl)-

23. 2,2-bis(p-hydroxyphenyl)-2h-1,4-benzoazin-3(4h)-one Diacetate

24. 2,2-bis(4-(acetyloxy)phenyl)-2h-1,4-benzoxazin-3(4h)-one Diacetate

25. [4-[2-(4-acetyloxyphenyl)-3-oxo-4h-1,4-benzoxazin-2-yl]phenyl] Acetate

26. Dsstox_cid_28765

27. Dsstox_rid_83034

28. Dsstox_gsid_48839

29. Schembl364629

30. Bisoxatin Acetate [mi]

31. Bisoxatin Acetate (jan/usan)

32. Bisoxatin Acetate [jan]

33. Bisoxatin Acetate [usan]

34. Chembl2106004

35. Dtxsid1048839

36. Chebi:31294

37. Bisoxatin Acetate [mart.]

38. Zinc608211

39. Bisoxatin Acetate [who-dd]

40. Bcp31468

41. Tox21_113321

42. 2h-1,4-benzoxazin-3-(4h)-one, 2,2-bis(p-hydroxyphenyl)-, Diacetate

43. Db14654

44. Cas-14008-48-1

45. Ft-0724909

46. D01191

47. Q27266785

48. 4,4'-(3-oxo-3,4-dihydro-2h-benzo[b][1,4]oxazine-2,2-diyl)bis(4,1-phenylene) Diacetate

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₁₉NO₆
Molecular Weight	417.4 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	417.12123733 g/mol
Monoisotopic Mass	417.12123733 g/mol
Topological Polar Surface Area	90.9 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	642
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