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    CAS 40546-94-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 40546-94-9, 6-methyl-4-phenyl-2-chromanone, 6-methyl-4-phenyl-chroman-2-one, 6-methyl-4-phenyl-3,4-dihydrochromen-2-one, Rac-6-methyl-4-phenylchroman-2-one, 3,4-dihydro-6-methyl-4-phenylcoumarin
    Molecular Formula
    C16H14O2
    Molecular Weight
    238.28  g/mol
    InChI Key
    SUHIZPDCJOQZLN-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-methyl-4-phenyl-3,4-dihydrochromen-2-one
    2.1.2 InChI
    InChI=1S/C16H14O2/c1-11-7-8-15-14(9-11)13(10-16(17)18-15)12-5-3-2-4-6-12/h2-9,13H,10H2,1H3
    2.1.3 InChI Key
    SUHIZPDCJOQZLN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC2=C(C=C1)OC(=O)CC2C3=CC=CC=C3
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 40546-94-9

    2. 6-methyl-4-phenyl-2-chromanone

    3. 6-methyl-4-phenyl-chroman-2-one

    4. 6-methyl-4-phenyl-3,4-dihydrochromen-2-one

    5. Rac-6-methyl-4-phenylchroman-2-one

    6. 3,4-dihydro-6-methyl-4-phenylcoumarin

    7. 6-methyl-4-phenyl-3,4-dihydrocoumarin

    8. 3,4-dihydro-6-methyl-4-phenyl-2h-benzopyran-2-one

    9. 2h-1-benzopyran-2-one, 3,4-dihydro-6-methyl-4-phenyl-

    10. Mfcd03695019

    11. 6-methyl-4-phenyl-3,4-dihydro-2h-1-benzopyran-2-one

    12. 3,4-dihydro-6-methyl-4-phenyl-2h-1-benzopyran-2-one

    13. Tolterodine Lactone Impurity

    14. Mls000770098

    15. Schembl820663

    16. 6-methyl-4-phenyl-chroman-one

    17. Chembl1577712

    18. Dtxsid00960958

    19. Hms2795n08

    20. Act04360

    21. Amy13850

    22. Stk604917

    23. Akos005540927

    24. Ab15711

    25. Ac-1140

    26. Ds-0518

    27. 6-methyl-4 Phenyl-3,4-dihydrocoumarin

    28. 6-methyl-4-phenyl-3,4-dihydro Coumarin

    29. Smr000434830

    30. Sy036927

    31. Db-001323

    32. A6781

    33. Cs-0152906

    34. Ft-0639650

    35. Ft-0672138

    36. M2093

    37. 546m949

    38. 6-methyl-4-phenyl-3,4-dihydro-2h-chromen-2-one

    39. 4-phenyl-6-methyl-3,4-dihydro-2h-1-benzopyran-2-one

    2.3 Create Date
    2005-09-11
    3 Chemical and Physical Properties
    Molecular Weight 238.28 g/mol
    Molecular Formula C16H14O2
    XLogP33.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass238.099379685 g/mol
    Monoisotopic Mass238.099379685 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity306
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1