3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
-3.3935 -0.5516 1.7845 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7958 -1.5666 0.4779 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5149 0.0016 -0.3150 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5931 2.1702 -0.4292 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9341 0.0352 1.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5741 2.8988 -0.1696 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1153 2.6910 0.6335 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6962 -0.2864 -2.8754 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8655 0.0891 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3955 0.1934 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2965 -0.1779 1.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4863 -1.0774 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5974 1.4029 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1286 0.4964 -0.4834 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6458 0.3889 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5113 0.0556 1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9047 0.4292 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1364 0.1532 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5301 0.5269 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6755 -0.3634 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2361 1.9987 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1235 -1.7395 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3267 0.0554 -1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4769 -2.0778 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1639 -2.6995 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8703 -3.3760 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5255 -1.0699 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0570 3.5147 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5576 -3.9976 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9107 -4.3359 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5698 3.5320 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5355 2.6863 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8888 -1.1249 2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3878 -0.2426 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9692 0.6294 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3607 -0.9251 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0125 -2.0325 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5616 -1.1734 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2048 2.2603 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4749 1.6201 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6741 1.3383 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8386 -0.1243 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5709 0.5439 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4881 0.0578 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1795 0.7262 -2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8956 -2.4617 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9186 -3.6617 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6192 4.1515 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7517 3.8727 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1896 -4.7456 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2169 -5.3468 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9414 4.5553 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8759 3.1487 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9279 3.6920 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8921 2.3070 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8981 2.0241 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 21 1 0 0 0 0
4 28 1 0 0 0 0
5 20 2 0 0 0 0
6 21 2 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 23 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 23 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 29 1 0 0 0 0
25 46 1 0 0 0 0
26 30 1 0 0 0 0
26 47 1 0 0 0 0
28 31 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-methoxyethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
4.2 InChI
InChI=1S/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3
4.3 InChIKey
AWSZRJQNBMEZOI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)C(C#N)(C(=O)C2=CC=CC=C2C(F)(F)F)C(=O)OCCOC
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
