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    Chemistry

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    Also known as: 1902955-29-6, Mfcd32689534, Methyl 5-(2,4-difluorophenyl)-4-methoxypyrrole-3-carboxylate, Fexuprazan intermediate, Schembl18190936, C13h11f2no3
    Molecular Formula
    C13H11F2NO3
    Molecular Weight
    267.23  g/mol
    InChI Key
    DMNUDNHYRCDZDC-UHFFFAOYSA-N
    CAS 1902955-29-6
    1 2D Structure

    CAS 1902955-29-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carboxylate
    2.1.2 InChI
    InChI=1S/C13H11F2NO3/c1-18-12-9(13(17)19-2)6-16-11(12)8-4-3-7(14)5-10(8)15/h3-6,16H,1-2H3
    2.1.3 InChI Key
    DMNUDNHYRCDZDC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(NC=C1C(=O)OC)C2=C(C=C(C=C2)F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1902955-29-6

    2. Mfcd32689534

    3. Methyl 5-(2,4-difluorophenyl)-4-methoxypyrrole-3-carboxylate

    4. Fexuprazan Intermediate

    5. Schembl18190936

    6. C13h11f2no3

    7. Bs-45383

    8. Sy040379

    9. Cs-0104261

    10. E80436

    11. A933899

    12. Methyl5-(2,4-difluorophenyl)-4-methoxy-1h-pyrrole-3-carboxylate

    13. 1h-pyrrole-3-carboxylic Acid, 5-(2,4-difluorophenyl)-4-methoxy-, Methyl Ester

    2.3 Create Date
    2016-12-08
    3 Chemical and Physical Properties
    Molecular Weight 267.23 g/mol
    Molecular Formula C13H11F2NO3
    XLogP32.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area51.3
    Heavy Atom Count19
    Formal Charge0
    Complexity329
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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