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    Idoxifene

    INTERMEDIATES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 116057-75-1, (e)-1-(2-(4-(1-(4-iodophenyl)-2-phenylbut-1-en-1-yl)phenoxy)ethyl)pyrrolidine, Sb-223030, Cb 7432, Cb-7432, 1-[2-[4-[(e)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidine
    Molecular Formula
    C28H30INO
    Molecular Weight
    523.4  g/mol
    InChI Key
    JJKOTMDDZAJTGQ-DQSJHHFOSA-N
    FDA UNII
    456UXE9867
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidine
    2.1.2 InChI
    InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27-
    2.1.3 InChI Key
    JJKOTMDDZAJTGQ-DQSJHHFOSA-N
    2.1.4 Canonical SMILES
    CCC(=C(C1=CC=C(C=C1)OCCN2CCCC2)C3=CC=C(C=C3)I)C4=CC=CC=C4
    2.1.5 Isomeric SMILES
    CC/C(=C(/C1=CC=C(C=C1)OCCN2CCCC2)\C3=CC=C(C=C3)I)/C4=CC=CC=C4
    2.2 Other Identifiers
    2.2.1 UNII
    456UXE9867
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1-(4-iodophenyl)-1-(4-(2-pyrrolidinoethoxy)phenyl)-2-phenyl-1-butene

    2. 4-iodopyrrolidinotamoxifen

    3. Pyr-i-tam

    4. Pyrrolidino-4-iodotamoxifen

    2.3.2 Depositor-Supplied Synonyms

    1. 116057-75-1

    2. (e)-1-(2-(4-(1-(4-iodophenyl)-2-phenylbut-1-en-1-yl)phenoxy)ethyl)pyrrolidine

    3. Sb-223030

    4. Cb 7432

    5. Cb-7432

    6. 1-[2-[4-[(e)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidine

    7. 456uxe9867

    8. Iodoxifene

    9. Pyrrolidine, 1-(2-(4-(1-(4-iodophenyl)-2-phenyl-1-butenyl)phenoxy)ethyl-, (e)-

    10. Pyrrolidino-4-iodotamoxifen

    11. Idoxifene [usan:inn:ban]

    12. Cis-idoxifene

    13. Sb 223030

    14. Unii-456uxe9867

    15. Idoxifene [inn]

    16. Idoxifene [mi]

    17. Idoxifene (usan/inn)

    18. Idoxifene [usan]

    19. Idoxifene [mart.]

    20. (e)-1-(2-(4-(1-(4-iodophenyl)-2-phenyl-1-butenyl)phenoxy)ethyl)pyrrolidine

    21. Chembl6318

    22. Schembl19216

    23. Bidd:er0017

    24. Dtxsid5043926

    25. Chebi:188870

    26. Zinc1533058

    27. Bdbm50219403

    28. Hy-u00178

    29. 1-(2-(p-((e)-beta-ethyl-alpha-(p-iodophenyl)styryl)phenoxy)ethyl)pyrrolidine

    30. Akos016013971

    31. Cs-7245

    32. Pyrrolidine, 1-(2-(4-(1-(4-iodophenyl)-2-phenyl-1-butenyl)phenoxy)ethyl)-, (e)-

    33. D04496

    34. A854422

    35. Q5989541

    36. 1-(4-iodophenyl)-1-[4-(2-pyrrolizinoethoxy)phenyl]-2-phenyl-1-butene

    37. Trans-1-(4-iodophenyl)-1-(4-(2'-pyrrolidinoethoxy)phenyl)-2-phenylbutene

    38. (e)-1-(2-(4-(1-(4-iodophenyl)-2-phenylbut-1-enyl)phenoxy)ethyl)pyrrolidine

    39. 1-(2-(p-((e)-.beta.-ethyl-.alpha.-(p-iodophenyl)styryl)phenoxy)ethyl)pyrrolidine

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 523.4 g/mol
    Molecular Formula C28H30INO
    XLogP38.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count8
    Exact Mass523.13721 g/mol
    Monoisotopic Mass523.13721 g/mol
    Topological Polar Surface Area12.5 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity547
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Estrogen Antagonists

    Compounds which inhibit or antagonize the action or biosynthesis of estrogenic compounds. (See all compounds classified as Estrogen Antagonists.)