Fexofenadine
C32H39NO4
83799-24-0 Copyright (C) 2025 ACS
 37 40  0  0  0  0  0  0  0  0999 V2000
    4.6200    4.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    6.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    5.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900    5.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    7.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900    8.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0200    7.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7900    8.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5600    7.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7900    5.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3300    8.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0200    9.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    4.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    3.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    3.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    5.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    3.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    2.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9536    2.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    0.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9536    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    7.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    5.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    8.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7100    5.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7100    8.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800    7.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  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>
83799-24-0

> <cas.index.name>
Benzeneacetic acid, 4-[1-hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-α,α-dimethyl-

> <molecular.formula>
C32H39NO4

> <molecular.weight>
501.66

> <melting.point.experimental>
142.5 °C

> <boiling.point.predicted>
697.261±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.172±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.431±0.10    Most Acidic Temp: 25 °C

$$$$
