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    CAS 124379-29-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 124379-29-9, (4s)-(3',4'-dichlorophenyl)-3,4-dihydro-2h-naphthalen-1-one, Sertraline, ketone, (s)-4-(3,4-dichlorophenyl)-3,4-dihydronaphthalen-1(2h)-one, (4s)-4-(3,4-dichlorophenyl)-3,4-dihydro-2h-naphthalen-1-one, (s)-4-(3,4-dichlorophenyl)-1-tetralone
    Molecular Formula
    C16H12Cl2O
    Molecular Weight
    291.2  g/mol
    InChI Key
    JGMBHJNMQVKDMW-NSHDSACASA-N
    FDA UNII
    3383LZ11NQ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one
    2.1.2 InChI
    InChI=1S/C16H12Cl2O/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11H,6,8H2/t11-/m0/s1
    2.1.3 InChI Key
    JGMBHJNMQVKDMW-NSHDSACASA-N
    2.1.4 Canonical SMILES
    C1CC(=O)C2=CC=CC=C2C1C3=CC(=C(C=C3)Cl)Cl
    2.1.5 Isomeric SMILES
    C1CC(=O)C2=CC=CC=C2[C@@H]1C3=CC(=C(C=C3)Cl)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    3383LZ11NQ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 124379-29-9

    2. (4s)-(3',4'-dichlorophenyl)-3,4-dihydro-2h-naphthalen-1-one

    3. Sertraline, Ketone

    4. (s)-4-(3,4-dichlorophenyl)-3,4-dihydronaphthalen-1(2h)-one

    5. (4s)-4-(3,4-dichlorophenyl)-3,4-dihydro-2h-naphthalen-1-one

    6. (s)-4-(3,4-dichlorophenyl)-1-tetralone

    7. 3383lz11nq

    8. (4s)-4-(3,4-dichlorophenyl)-3,4-dihydronaphthalen-1(2h)-one

    9. (s)-4-(3,4-dichlorophenyl)-3,4-dihydro-1-naphthalenone

    10. 1(2h)-naphthalenone, 4-(3,4-dichlorophenyl)-3,4-dihydro-, (4s)-

    11. Schembl260276

    12. Unii-3383lz11nq

    13. Dtxsid40924791

    14. (s)-4-(3,4-dichlorophenyl)-3,4-dihydro-2h-naphthalen-1-one

    15. Zinc1386270

    16. 1(2h)-naphthalenone,4-(3,4-dichlorophenyl)-3,4-dihydro-, (4s)-

    17. Akos022186030

    18. Ec 444-830-5

    19. 379d299

    20. A805226

    21. J-005071

    22. Q27256243

    23. (4s)-4-(3,4-dichlorophenyl)-3,4-dihydro-1(2h)-naphthalenone

    24. (s)-4-(3,4-dichlorophenyl)-3,4-dihydronaphthalen-1 (2h)-one

    2.4 Create Date
    2005-07-11
    3 Chemical and Physical Properties
    Molecular Weight 291.2 g/mol
    Molecular Formula C16H12Cl2O
    XLogP34.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count1
    Exact Mass290.0265204 g/mol
    Monoisotopic Mass290.0265204 g/mol
    Topological Polar Surface Area17.1 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity344
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1