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    CAS 141645-16-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 141645-16-1, 2-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran, Methanone, (2-butyl-5-nitro-3-benzofuranyl)(4-hydroxyphenyl)-, (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone, 73hkt5l2nj, Unii-73hkt5l2nj
    Molecular Formula
    C19H17NO5
    Molecular Weight
    339.3  g/mol
    InChI Key
    ZJZKLBXEGZKOBW-UHFFFAOYSA-N
    FDA UNII
    73HKT5L2NJ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone
    2.1.2 InChI
    InChI=1S/C19H17NO5/c1-2-3-4-17-18(19(22)12-5-8-14(21)9-6-12)15-11-13(20(23)24)7-10-16(15)25-17/h5-11,21H,2-4H2,1H3
    2.1.3 InChI Key
    ZJZKLBXEGZKOBW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCC1=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C(=O)C3=CC=C(C=C3)O
    2.2 Other Identifiers
    2.2.1 UNII
    73HKT5L2NJ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 141645-16-1

    2. 2-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran

    3. Methanone, (2-butyl-5-nitro-3-benzofuranyl)(4-hydroxyphenyl)-

    4. (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone

    5. 73hkt5l2nj

    6. Unii-73hkt5l2nj

    7. Schembl282873

    8. Dtxsid50467068

    9. (2-butyl-5-nitro-3-benzofuranyl)(4-hydroxyphenyl)methanone

    10. (2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone

    11. Amy40196

    12. Bcp12789

    13. Cs-m0182

    14. Cl4581

    15. Methanone, (2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)-

    16. Mfcd14525622

    17. Zinc34577526

    18. Akos015901881

    19. Sb67331

    20. Ac-25777

    21. As-18906

    22. Dronedarone Hydrochloride Impurity C

    23. Db-063392

    24. Ft-0686415

    25. 2-butyl-3-(4-hydroxybenzoyl)5-nitrobenzofuran

    26. 2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran

    27. 645b161

    28. A885579

    29. 2-n-butyl-3-(4-hydroxybenzoyl)-5-nitro Benzofuran

    30. J-500680

    31. 2-n-butyl-3-(4-hydroxy Benzoyl)-5-nitro Benzofuran

    32. 2-n-butyl-3-(4-hydroxy-benzoyl)-5-nitro-benzofuran

    33. 2-butyl-5-nitrobenzofuran-3-yl(4-hydroxyphenyl)methanone

    34. (2-butyl-5-nitro-1-benzofur-3-yl)-(4-hydroxyphenyl)methanon

    35. (2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxy-phenyl)methanone

    36. (2-butyl-5-nitro-benzofuran-3-yl)-(4-hydroxy-phenyl)-methanone

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 339.3 g/mol
    Molecular Formula C19H17NO5
    XLogP34.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass339.11067264 g/mol
    Monoisotopic Mass339.11067264 g/mol
    Topological Polar Surface Area96.3 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity483
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1