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    CAS 915095-94-2

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 915095-94-2, (s)-4-iodo-1-chloro-2-(4-tetrahydrofuran-3-yloxy-benzyl)-benzene, (3s)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]tetrahydro-furan, 3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]tetrahydro-furan, (3s)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]oxolane, (3s)-3-{4-[(2-chloro-5-iodophenyl)methyl]phenoxy}oxolane
    Molecular Formula
    C17H16ClIO2
    Molecular Weight
    414.7  g/mol
    InChI Key
    YLUHNGIWRCCQMQ-INIZCTEOSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]oxolane
    2.1.2 InChI
    InChI=1S/C17H16ClIO2/c18-17-6-3-14(19)10-13(17)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16/h1-6,10,16H,7-9,11H2/t16-/m0/s1
    2.1.3 InChI Key
    YLUHNGIWRCCQMQ-INIZCTEOSA-N
    2.1.4 Canonical SMILES
    C1COCC1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)I)Cl
    2.1.5 Isomeric SMILES
    C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)I)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 915095-94-2

    2. (s)-4-iodo-1-chloro-2-(4-tetrahydrofuran-3-yloxy-benzyl)-benzene

    3. (3s)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]tetrahydro-furan

    4. 3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]tetrahydro-furan

    5. (3s)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]oxolane

    6. (3s)-3-{4-[(2-chloro-5-iodophenyl)methyl]phenoxy}oxolane

    7. (s)-3-(4-(2-chloro-5-iodobenzyl)phenoxy)-tetrahydrofuran

    8. (3s)-3-(4-(2-chloro-5-iodobenzyl)phenoxy)tetrahydrofuran

    9. (3s)-3-[4-(2-chloro-5-iodobenzyl)phenoxy]tetrahydrofuran

    10. Schembl1647749

    11. Dtxsid20893799

    12. (s)-3-(4-(2-chlor-5-iod-benzyl)-phenoxy)-tetrahydro-furan

    13. Amy16483

    14. Bcp11842

    15. Mfcd28098707

    16. Zinc34775235

    17. Akos024462514

    18. Ds-9823

    19. Cs-0010416

    20. P14530

    21. A854816

    22. (s)-3-[4-(2-chlor-5-iod-benzyl)-phenoxy]tetrahydrofuran

    23. (s)-3-(4-(2-chloro-5-iodobenzyl)phenoxy)-tetrahydrofuran;(s)-3-(4-(2-chloro-5-iodobenzyl)phenoxy)tetrahydrofuran

    2.3 Create Date
    2007-02-21
    3 Chemical and Physical Properties
    Molecular Weight 414.7 g/mol
    Molecular Formula C17H16ClIO2
    XLogP35.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count4
    Exact Mass413.98836 g/mol
    Monoisotopic Mass413.98836 g/mol
    Topological Polar Surface Area18.5 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity320
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1