(4-Bromophenyl)[2-fluoro-4-[[6-(methyl-2-propen-1-ylamino)hexyl]oxy]phenyl]me...
C23H27BrFNO2.C4H4O4
189197-69-1 Copyright (C) 2026 ACS
 36 36  0  0  0  0  0  0  0  0999 V2000
    5.3348    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    5.3900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697   10.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370   10.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045   10.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718   10.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    9.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393   10.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6730    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0067   10.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0101    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   10.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   10.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3365    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0038    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3376    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0038    3.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  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
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
M  END
> <cas.rn>
189197-69-1

> <ca.index.name>
Methanone, (4-bromophenyl)[2-fluoro-4-[[6-(methyl-2-propen-1-ylamino)hexyl]oxy]phenyl]-, (2E)-2-butenedioate (1:1)

> <molecular.formula>
C23H27BrFNO2.C4H4O4

> <smiles.canonical>
O=C(O)C=CC(=O)O.O=C(C1=CC=C(Br)C=C1)C2=CC=C(OCCCCCCN(C)CC=C)C=C2F

> <smiles.isomeric>
C(=C/C(O)=O)\C(O)=O.C(=O)(C1=C(F)C=C(OCCCCCCN(CC=C)C)C=C1)C2=CC=C(Br)C=C2

> <molecular.weight>
564.44

$$$$
