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    Technical details about CAS 136450-06-1, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 136450-06-1

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    PharmaCompass

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    2D Structure
    1. Also known as: 136450-06-1, 66nxwrag2b, 3'-acetyl-2'-hydroxy-4-(4-phenylbutoxy)benzanilide, 3-[4-(4-phenylbutoxy)benzoylamino]-2-hydroxyacetophenone, 3-(4-(4-phenylbutoxy)benzoyl)amino-2-hydroxyacetophenone, 3-(4-(4-phenylbutoxy)benzoylamino)-2-hydroxyacetophenone
    Molecular Formula
    C25H25NO4
    Molecular Weight
    403.5  g/mol
    InChI Key
    NTUBQTVFDLDHRH-UHFFFAOYSA-N
    FDA UNII
    66NXWRAG2B
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-(3-acetyl-2-hydroxyphenyl)-4-(4-phenylbutoxy)benzamide
    2.1.2 InChI
    InChI=1S/C25H25NO4/c1-18(27)22-11-7-12-23(24(22)28)26-25(29)20-13-15-21(16-14-20)30-17-6-5-10-19-8-3-2-4-9-19/h2-4,7-9,11-16,28H,5-6,10,17H2,1H3,(H,26,29)
    2.1.3 InChI Key
    NTUBQTVFDLDHRH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1=C(C(=CC=C1)NC(=O)C2=CC=C(C=C2)OCCCCC3=CC=CC=C3)O
    2.2 Other Identifiers
    2.2.1 UNII
    66NXWRAG2B
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 136450-06-1

    2. 66nxwrag2b

    3. 3'-acetyl-2'-hydroxy-4-(4-phenylbutoxy)benzanilide

    4. 3-[4-(4-phenylbutoxy)benzoylamino]-2-hydroxyacetophenone

    5. 3-(4-(4-phenylbutoxy)benzoyl)amino-2-hydroxyacetophenone

    6. 3-(4-(4-phenylbutoxy)benzoylamino)-2-hydroxyacetophenone

    7. Unii-66nxwrag2b

    8. Ec 416-150-9

    9. Schembl3415084

    10. Dtxsid50275660

    11. Amy13441

    12. Zinc1851134

    13. Mfcd09835307

    14. Akos016005413

    15. Ds-3902

    16. Ac-24751

    17. Db-063143

    18. Cs-0155146

    19. Ft-0768816

    20. A25202

    21. D82471

    22. 450p061

    23. Acetyl-2-hydroxyphenyl)-4-(4-phenylbutoxy)benzamide

    24. 3-[4-(4-phenylbutoxy)benzoylamino]-2-hydroxyacetophenone (pranlukast)

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 403.5 g/mol
    Molecular Formula C25H25NO4
    XLogP35.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count9
    Exact Mass403.17835828 g/mol
    Monoisotopic Mass403.17835828 g/mol
    Topological Polar Surface Area75.6 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity537
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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