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    CAS 149968-11-6

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 149968-11-6, (e)-methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-oxopropyl)benzoate, 2-[3-[3-[(1e)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoic acid methyl ester, Methyl [e]-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate, Methyl (e)-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate, Methyl 2-(3-{(e)-3-[2-(7-chloro-2-quinolyl)vinyl]phenyl}-3-oxopropyl)benzoate
    Molecular Formula
    C28H22ClNO3
    Molecular Weight
    455.9  g/mol
    InChI Key
    INXATVZSQVIIHJ-NTEUORMPSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate
    2.1.2 InChI
    InChI=1S/C28H22ClNO3/c1-33-28(32)25-8-3-2-6-20(25)12-16-27(31)22-7-4-5-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h2-11,13-15,17-18H,12,16H2,1H3/b14-9+
    2.1.3 InChI Key
    INXATVZSQVIIHJ-NTEUORMPSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=CC=CC=C1CCC(=O)C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3
    2.1.5 Isomeric SMILES
    COC(=O)C1=CC=CC=C1CCC(=O)C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 149968-11-6

    2. (e)-methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-oxopropyl)benzoate

    3. 2-[3-[3-[(1e)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoic Acid Methyl Ester

    4. Methyl [e]-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate

    5. Methyl (e)-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate

    6. Methyl 2-(3-{(e)-3-[2-(7-chloro-2-quinolyl)vinyl]phenyl}-3-oxopropyl)benzoate

    7. Methyl 2-{3-[3-(2-(7-chloroquinoline-2yl)ethenyl)phenyl]-3-oxopropyl}benzoate

    8. Methyl 2-[3-[3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate

    9. Methyl 2-(3-[3-(2-(7-chloroquinoline-2yl)ethenyl)phenyl]-3-oxopropyl)benzoate

    10. (e)-2-(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-oxopropyl)benzoic Acid Methyl Ester

    11. (e)-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoic Acid Methyl Ester

    12. Schembl201960

    13. Montelukast Related Impurity 2

    14. Methyl 2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoate

    15. Bcp12676

    16. Ac-262

    17. Zinc21983008

    18. Akos015895803

    19. Ac-26335

    20. As-82501

    21. Cs-0006588

    22. E79229

    23. 569m695

    24. J-008648

    25. J-521720

    26. (e)-methyl2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-oxopropyl)benzoate

    27. 2-(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-oxopropyl)-benzoic Acid Methyl Ester

    28. 2-[3-[3-[2-(7-chloroquinoline-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoic Acid Methyl Ester

    29. 2-[3-oxo-3-[3-[(e)-2-(7-chloro-2-quinolyl)ethenyl]phenyl]propyl]benzoic Acid Methyl Ester

    30. Methyl [e]-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3- Oxopropyl]benzoate

    31. Methyl 2-(3-{3-[(e)-2-(7-chloro-2-quinolinyl)vinyl]phenyl}-3-oxopropyl)benzoate

    32. Methyl 2-{3-[3-(2-(7-chloroquinoline-2-yl)ethenyl)phenyl]-3-oxopropyl}benzoate

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 455.9 g/mol
    Molecular Formula C28H22ClNO3
    XLogP36.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count8
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area56.3
    Heavy Atom Count33
    Formal Charge0
    Complexity695
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1