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Also known as: 69956-77-0, Pelubiprofen [inn], Rs-2131, Cs-670, 2-[4-[(e)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid, 1619c79fvj

Molecular Formula

C₁₆H₁₈O₃

Molecular Weight

258.31 g/mol

InChI Key

AUZUGWXLBGZUPP-GXDHUFHOSA-N

FDA UNII

1619C79FVJ

Pelubiprofen has been investigated for the treatment of Chronic Back Pain.

1 2D Structure

Pelubiprofen

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid

2.1.2 InChI

InChI=1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10+

2.1.3 InChI Key

AUZUGWXLBGZUPP-GXDHUFHOSA-N

2.1.4 Canonical SMILES

CC(C1=CC=C(C=C1)C=C2CCCCC2=O)C(=O)O

2.1.5 Isomeric SMILES

CC(C1=CC=C(C=C1)/C=C/2\CCCCC2=O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

1619C79FVJ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(4-((2-oxocyclohexylidene)methyl)phenyl)propionic Acid

2. 2-ocmpp

3. Cs 670

4. Cs-670

2.3.2 Depositor-Supplied Synonyms

1. 69956-77-0

2. Pelubiprofen [inn]

3. Rs-2131

4. Cs-670

5. 2-[4-[(e)-(2-oxocyclohexylidene)methyl]phenyl]propanoic Acid

6. 1619c79fvj

7. Ncgc00183010-01

8. 2-ocmpp

9. Unii-1619c79fvj

10. Cs 670

11. Pelubiprofen (jan/inn)

12. Pelubiprofen [jan]

13. Dsstox_cid_28721

14. Dsstox_rid_82990

15. Dsstox_gsid_48795

16. Dw330sr

17. Chembl69308

18. Pelubiprofen [who-dd]

19. Schembl188062

20. Dw-330sr

21. Gtpl9876

22. Dtxsid2048795

23. (+-)-p-(((e)-2-oxocyclohexylidene)methyl)hydratropic Acid

24. Tox21_113272

25. Db12150

26. Compound 13b [pmid: 6607354]

27. Hy-12383

28. Cas-69956-77-0

29. Cs-0011235

30. D01865

31. Q27251763

32. (e)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic Acid

33. Benzeneacetic Acid, Alpha-methyl-4-((2-oxocyclohexylidene)methyl)-

34. [r,(?)]-2-[4-[((e)-2-oxocyclohexylidene)methyl]phenyl]propionic Acid

35. [s,(+)]-2-[4-[((e)-2-oxocyclohexylidene)methyl]phenyl]propionic Acid

36. Benzeneacetic Acid, .alpha.-methyl-4-((2-oxocyclohexylidene)methyl)-, (e)-

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₈O₃
Molecular Weight	258.31 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	258.125594432 g/mol
Monoisotopic Mass	258.125594432 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	376
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1