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    CAS 100331-89-3

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 100331-89-3, 1-(8-(benzyloxy)-2-hydroxyquinolin-5-yl)-2-bromoethanone, 8-(benzyloxy)-5-(2-bromoacetyl)quinolin-2(1h)-one, 8-benzyloxy-5-(2-bromo-acetyl)-1h-quinolin-2-one, 5-(2-bromoacetyl)-8-phenylmethoxy-1h-quinolin-2-one, 8-benzyloxy-5-(2-bromoacetyl)-2(1h)-quinolinone
    Molecular Formula
    C18H14BrNO3
    Molecular Weight
    372.2  g/mol
    InChI Key
    RVHSDLUBNZBRMH-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-(2-bromoacetyl)-8-phenylmethoxy-1H-quinolin-2-one
    2.1.2 InChI
    InChI=1S/C18H14BrNO3/c19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,22)
    2.1.3 InChI Key
    RVHSDLUBNZBRMH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)COC2=C3C(=C(C=C2)C(=O)CBr)C=CC(=O)N3
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 100331-89-3

    2. 1-(8-(benzyloxy)-2-hydroxyquinolin-5-yl)-2-bromoethanone

    3. 8-(benzyloxy)-5-(2-bromoacetyl)quinolin-2(1h)-one

    4. 8-benzyloxy-5-(2-bromo-acetyl)-1h-quinolin-2-one

    5. 5-(2-bromoacetyl)-8-phenylmethoxy-1h-quinolin-2-one

    6. 8-benzyloxy-5-(2-bromoacetyl)-2(1h)-quinolinone

    7. 2(1h)-quinolinone, 5-(bromoacetyl)-8-(phenylmethoxy)-

    8. 8-benzyloxy-5-bromoacetylcarbostyril

    9. 1-[8-(benzyloxy)-2-hydroxyquinolin-5-yl]-2-bromoethanone

    10. 5-bromoacetyl-8-benzyloxycarbostyril

    11. Schembl99439

    12. 8-(benzyloxy)-5-(bromoacetyl)quinolin-2(1h)-one

    13. Dtxsid50470330

    14. Act04908

    15. Bcp22356

    16. Mfcd09025318

    17. Zinc15442646

    18. Akos015920361

    19. Akos025214116

    20. Sb73046

    21. Ac-24608

    22. Db-004389

    23. Cs-0100873

    24. Ft-0630054

    25. 8-benzyloxy-5-(2-bromoacetyl)quinolin-2(1h)-one

    26. 8-benzyloxy 5-(2-bromoacetyl)-1h-quinolin-2-one

    27. 8-benzyloxy-5-(2-bromoacetyl)quinoline-2(1h)-one

    28. J-000105

    29. J-519371

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 372.2 g/mol
    Molecular Formula C18H14BrNO3
    XLogP33.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count5
    Exact Mass371.01571 g/mol
    Monoisotopic Mass371.01571 g/mol
    Topological Polar Surface Area55.4 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity473
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1