Haloperidol decanoate
C31H41ClFNO3
74050-97-8 Copyright (C) 2023 ACS
 37 39  0  0  0  0  0  0  0  0999 V2000
   14.8535    6.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3801    7.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8967    7.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3902    8.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4234    9.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9400    9.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4667   10.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9833   11.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5101   12.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0267   12.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5534   14.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0700   14.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    8.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    7.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    8.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    7.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    5.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4436    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3369    7.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    5.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    8.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    5.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    7.3286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8635    4.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8736    3.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3801    4.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4003    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9068    2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9169    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    8.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    7.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    9.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    8.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   10.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    9.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 18 31  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <cas.rn>
74050-97-8

> <cas.index.name>
Decanoic acid, 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl ester

> <molecular.formula>
C31H41ClFNO3

> <molecular.weight>
530.11

> <boiling.point.predicted>
615.5±55.0 °C    Press: 760 Torr

> <density.predicted>
1.14±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
7.13±0.20    Most Basic Temp: 25 °C

$$$$
