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    Acolbifene

    ACTIVE PHARMA INGREDIENTS

    INTERMEDIATES

    PharmaCompass
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    2D Structure
    Also known as: 182167-02-8, Em-652, Sch 57068, Sch-57068, 815lj9x0d1, Sch57068
    Molecular Formula
    C29H31NO4
    Molecular Weight
    457.6  g/mol
    InChI Key
    DUYNJNWVGIWJRI-LJAQVGFWSA-N
    FDA UNII
    815LJ9X0D1
    Acolbifene is under investigation in clinical trial NCT01452373 (Dehydroepiandrosterone (DHEA) + Acolbifene Against Vasomotor Symptoms (Hot Flushes) in Postmenopausal Women).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-ol
    2.1.2 InChI
    InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3/t29-/m0/s1
    2.1.3 InChI Key
    DUYNJNWVGIWJRI-LJAQVGFWSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)O
    2.1.5 Isomeric SMILES
    CC1=C([C@@H](OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)O
    2.2 Other Identifiers
    2.2.1 UNII
    815LJ9X0D1
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Bis(4-piperidinophenol)diimidonaphthalene-1,4,5,8-tetracarboxylic Acid Dibenzosulfoethylate

    2. Bis(p-piperidinophenol)diimidonaphthalene-1,4,5,8-tetracarboxylic Acid Dibenzosulfoethylate

    3. Em 652

    4. Em-652

    5. Iem 652

    6. Ritebronii

    7. Ritebronium

    8. Ritetronium

    9. Ritetronium Dibenzenesulfonate

    10. Ritetroniy

    11. Sch 57068

    12. Sch57068

    2.3.2 Depositor-Supplied Synonyms

    1. 182167-02-8

    2. Em-652

    3. Sch 57068

    4. Sch-57068

    5. 815lj9x0d1

    6. Sch57068

    7. 182167-02-8 (free Base)

    8. (s)-3-(4-hydroxyphenyl)-4-methyl-2-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-2h-chromen-7-ol

    9. Acolbifene [inn:ban]

    10. Unii-815lj9x0d1

    11. Em 652

    12. Acolbifene [inn]

    13. Chembl68055

    14. Schembl406183

    15. Dtxsid501318411

    16. Bdbm50471255

    17. Hy-16023a

    18. (2s)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2h-chromen-7-ol

    19. Cs-0007143

    20. Q15633957

    21. (+)-(2s)-3-(4-hydroxyphenyl)-4-methyl-2-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-2h-1-benzopyran-7-ol

    22. (2s)-3-(4-hydroxyphenyl)-4-methyl-2-(4-(2-(1-piperidinyl)ethoxy)phenyl)-2h-1-benzopyran-7-ol

    23. (s)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-(1-piperidinyl)ethoxy]-phenyl]-2h-1-benzopyran-7-ol

    24. 2h-1-benzopyran-7-ol, 3-(4-hydroxyphenyl)-4-methyl-2-(4-(2-(1-piperidinyl)ethoxy)phenyl)-, (2s)-

    25. 2h-1-benzopyran-7-ol, 3-(4-hydroxyphenyl)-4-methyl-2-(4-(2-(1-piperidinyl)ethoxy)phenyl)-, (s)-

    26. 2s)-3-(4-hydroxyphenyl)-4-methyl-2-(4-(2-piperidin-1-yl-ethoxy)phenyl)-2h-chromen-7-ol

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 457.6 g/mol
    Molecular Formula C29H31NO4
    XLogP35.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass457.22530847 g/mol
    Monoisotopic Mass457.22530847 g/mol
    Topological Polar Surface Area62.2 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity674
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1