Benzoic acid, 4-[5-[2,2-dimethyl-4-(4-methylphenyl)-2H-1-benzopyran-6-yl]-1H-...
C29H25NO3.Na
2863670-67-9 Copyright (C) 2025 ACS
 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898   11.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7488    7.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6539    6.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3752    9.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   10.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176   10.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   10.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8514    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   10.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8514   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5919    8.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3460    6.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6225    7.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8525    5.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1540    7.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0593    6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7804    8.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5908    6.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2171    7.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8270    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  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  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <cas.rn>
2863670-67-9

> <ca.index.name>
Benzoic acid, 4-[5-[2,2-dimethyl-4-(4-methylphenyl)-2H-1-benzopyran-6-yl]-1H-pyrrol-2-yl]-, sodium salt (1:1)

> <molecular.formula>
C29H25NO3.Na

> <smiles.canonical>
[Na].O=C(O)C=1C=CC(=CC1)C2=CC=C(N2)C3=CC=C4OC(C=C(C=5C=CC(=CC5)C)C4=C3)(C)C

> <molecular.weight>
458.50

$$$$
