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    Doconazol

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Doconazole, 59831-63-9, Vr021vc9ty, Cis-1-((4-((4-biphenyloxy)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl)methyl)imidazole, R-34000, R 34,000
    Molecular Formula
    C26H22Cl2N2O3
    Molecular Weight
    481.4  g/mol
    InChI Key
    GNZHVEIGGFMLSP-OZXSUGGESA-N
    FDA UNII
    VR021VC9TY
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
    2.1.2 InChI
    InChI=1S/C26H22Cl2N2O3/c27-21-8-11-24(25(28)14-21)26(17-30-13-12-29-18-30)32-16-23(33-26)15-31-22-9-6-20(7-10-22)19-4-2-1-3-5-19/h1-14,18,23H,15-17H2/t23-,26-/m0/s1
    2.1.3 InChI Key
    GNZHVEIGGFMLSP-OZXSUGGESA-N
    2.1.4 Canonical SMILES
    C1C(OC(O1)(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)COC4=CC=C(C=C4)C5=CC=CC=C5
    2.1.5 Isomeric SMILES
    C1[C@@H](O[C@@](O1)(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)COC4=CC=C(C=C4)C5=CC=CC=C5
    2.2 Other Identifiers
    2.2.1 UNII
    VR021VC9TY
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. R 34000

    2.3.2 Depositor-Supplied Synonyms

    1. Doconazole

    2. 59831-63-9

    3. Vr021vc9ty

    4. Cis-1-((4-((4-biphenyloxy)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl)methyl)imidazole

    5. R-34000

    6. R 34,000

    7. Doconazolum

    8. 1-[[(2r,4s)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole

    9. 1h-imidazole, 1-((4-(((1,1'-biphenyl)-4-yloxy)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl)methyl)-, Cis-

    10. Cis-1-((4-(((1,1'-biphenyl)-4-yloxy)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl)methyl)-1h-imidazole

    11. Doconazole [usan:inn]

    12. Doconazol [inn-spanish]

    13. Doconazolum [inn-latin]

    14. Unii-vr021vc9ty

    15. Doconazole [inn]

    16. Doconazole (usan/inn)

    17. Doconazole [usan]

    18. (+/-)-doconazole

    19. Schembl397971

    20. Doconazole, (+/-)-

    21. Chebi:177755

    22. Dtxsid701024238

    23. Zinc607832

    24. D03883

    25. R 34000

    26. Q27291971

    27. 1-[[4beta-[(4-biphenylyloxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2beta-yl]methyl]-1h-imidazole

    2.4 Create Date
    2007-02-28
    3 Chemical and Physical Properties
    Molecular Weight 481.4 g/mol
    Molecular Formula C26H22Cl2N2O3
    XLogP36.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count7
    Exact Mass480.1007480 g/mol
    Monoisotopic Mass480.1007480 g/mol
    Topological Polar Surface Area45.5 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity614
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1