2-[4-[[3-(4-Bromophenyl)-1-oxo-2-propen-1-yl]amino]-3-fluorophenyl]-5-benzoxa...
C24H16BrFN2O4
853929-59-6 Copyright (C) 2024 ACS
 32 35  0  0  0  0  0  0  0  0999 V2000
   13.6583    6.6685    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1983    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9683    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5083    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1983    1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2783    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    3.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4383    1.3338    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    5.2469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    2.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3483    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3483    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6583    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8183    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5883    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5883    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1283    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8983    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  3  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <cas.rn>
853929-59-6

> <cas.index.name>
5-Benzoxazoleacetic acid, 2-[4-[[3-(4-bromophenyl)-1-oxo-2-propen-1-yl]amino]-3-fluorophenyl]-

> <molecular.formula>
C24H16BrFN2O4

> <molecular.weight>
495.30

> <boiling.point.predicted>
685.874±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.574±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.849±0.30    Most Acidic Temp: 25 °C

$$$$
