N-(2,5-Dichlorophenyl)-4-(2-furanyl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-3-q...
C21H18Cl2N2O3
1798310-55-0 Copyright (C) 2025 ACS
 28 31  0  0  0  0  0  0  0  0999 V2000
    5.3901    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    5.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    8.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3348    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    2.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5502    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5502    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3202    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    6.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5564    8.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784    8.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4120    9.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  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
M  END
> <cas.rn>
1798310-55-0

> <ca.index.name>
3-Quinolinecarboxamide, N-(2,5-dichlorophenyl)-4-(2-furanyl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-

> <molecular.formula>
C21H18Cl2N2O3

> <smiles.canonical>
O=C(NC1=CC(Cl)=CC=C1Cl)C2=C(NC3=C(C(=O)CCC3)C2C=4OC=CC4)C

> <molecular.weight>
417.29

> <boiling.point.predicted>
619.271±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.429±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
12.302±0.70    Most Acidic Temp: 25 °C

$$$$
