2-Azetidinecarboxamide, 3-(4-bromophenyl)-1-(1-oxo-2-propen-1-yl)-N-8-quinoli...
C22H18BrN3O2
2929308-79-0 Copyright (C) 2025 ACS
 28 31  0  0  1  0  0  0  0  0999 V2000
    6.9302    5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    5.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3901    8.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3101    5.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    9.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    9.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <cas.rn>
2929308-79-0

> <ca.index.name>
2-Azetidinecarboxamide, 3-(4-bromophenyl)-1-(1-oxo-2-propen-1-yl)-N-8-quinolinyl-, (2R,3S)-

> <molecular.formula>
C22H18BrN3O2

> <smiles.canonical>
O=C(C=C)N1CC(C2=CC=C(Br)C=C2)C1C(=O)NC3=CC=CC4=CC=CN=C43

> <smiles.isomeric>
C(NC=1C2=C(C=CC1)C=CC=N2)(=O)[C@H]3[C@H](CN3C(C=C)=O)C4=CC=C(Br)C=C4

> <molecular.weight>
436.30

> <boiling.point.predicted>
705.648±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.498±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
11.887±0.40    Most Acidic Temp: 25 °C

$$$$
