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    Pelubiprofen

    ACTIVE PHARMA INGREDIENTS

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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 Weight 258.31 g/mol
    Molecular Formula C16H18O3
    XLogP33
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass258.125594432 g/mol
    Monoisotopic Mass258.125594432 g/mol
    Topological Polar Surface Area54.4 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity376
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1