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    915095-87-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 915095-87-3, (s)-(2-chloro-5-iodophenyl)(4-(tetrahydrofuran-3-yloxy)phenyl)methanone, (2-chloro-5-iodophenyl)[4-[[(3s)-tetrahydro-3-furanyl]oxy]phenyl]methanone, Methanone, (2-chloro-5-iodophenyl)[4-[[(3s)-tetrahydro-3-furanyl]oxy]phenyl]-, (2-chloro-5-iodophenyl)-[4-[(3s)-oxolan-3-yl]oxyphenyl]methanone, Ec 619-598-5
    Molecular Formula
    C17H14ClIO3
    Molecular Weight
    428.6  g/mol
    InChI Key
    WBBJCIOCSVFCNI-AWEZNQCLSA-N
    FDA UNII
    H38Q3VE2C8
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone
    2.1.2 InChI
    InChI=1S/C17H14ClIO3/c18-16-6-3-12(19)9-15(16)17(20)11-1-4-13(5-2-11)22-14-7-8-21-10-14/h1-6,9,14H,7-8,10H2/t14-/m0/s1
    2.1.3 InChI Key
    WBBJCIOCSVFCNI-AWEZNQCLSA-N
    2.1.4 Canonical SMILES
    C1COCC1OC2=CC=C(C=C2)C(=O)C3=C(C=CC(=C3)I)Cl
    2.1.5 Isomeric SMILES
    C1COC[C@H]1OC2=CC=C(C=C2)C(=O)C3=C(C=CC(=C3)I)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    H38Q3VE2C8
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 915095-87-3

    2. (s)-(2-chloro-5-iodophenyl)(4-(tetrahydrofuran-3-yloxy)phenyl)methanone

    3. (2-chloro-5-iodophenyl)[4-[[(3s)-tetrahydro-3-furanyl]oxy]phenyl]methanone

    4. Methanone, (2-chloro-5-iodophenyl)[4-[[(3s)-tetrahydro-3-furanyl]oxy]phenyl]-

    5. (2-chloro-5-iodophenyl)-[4-[(3s)-oxolan-3-yl]oxyphenyl]methanone

    6. Ec 619-598-5

    7. (2-chloro-5-iodophenyl)4-(3s)-tetrahydro-3-furanyloxyphenylmethanone

    8. (2-chloro-5-iodophenyl)(4-(((3s)-tetrahydro-3-furanyl)oxy)phenyl)methanone

    9. (3s)-3-[4-(2-chloro-5-iodobenzoyl)phenoxy]oxolane

    10. H38q3ve2c8

    11. Schembl2868630

    12. Dtxsid50893823

    13. Bcp12332

    14. Cs-m2268

    15. Mfcd22665921

    16. Akos027338564

    17. Ds-12204

    18. A923011

    19. (2-chloro-5-iodophenyl)(4-((3s)-tetrahydro-3-furanyloxy)phenyl)methanone

    20. (2-chloro-5-iodo-phenyl)-{4-[(s)-(tetrahydrofuran-3-yl)oxy]-phenyl}-methanone

    21. Methanone,(2-chloro-5-iodophenyl)[4-[[(3s)-tetrahydro-3-furanyl]oxy]phenyl]-

    2.4 Create Date
    2012-08-20
    3 Chemical and Physical Properties
    Molecular Weight 428.6 g/mol
    Molecular Formula C17H14ClIO3
    XLogP34.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area35.5
    Heavy Atom Count22
    Formal Charge0
    Complexity384
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1