3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-1.2778 1.1313 0.4644 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2814 1.9991 -0.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 0.0283 -0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9769 2.3597 -2.6882 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0725 -0.9897 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7044 -1.4309 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2200 -0.0917 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3068 -0.6706 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2692 -1.5806 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 -2.4498 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6249 -1.5345 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6280 1.1382 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5796 2.2579 -0.0827 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8676 2.1791 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8084 2.3144 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6465 1.1279 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4423 3.1566 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 1.0542 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7958 3.0831 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5747 2.0319 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2315 -1.2497 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6093 -1.6583 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3400 -2.0848 -1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0776 -2.9460 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8083 -3.3723 -1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1771 -3.8029 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5118 0.0608 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4629 -1.5958 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2120 -0.0623 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 -0.1184 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1699 -1.0051 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4293 -2.6085 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2016 -1.5957 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8607 -3.4407 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5457 -2.5096 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1946 -2.2338 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6216 -0.7600 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 -1.5023 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 -2.4971 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0093 3.1617 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 0.3809 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8499 3.9820 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2434 3.8440 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6285 1.9795 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5390 -1.0185 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8307 -1.7508 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5892 -3.2826 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8855 -4.0395 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7633 -4.8055 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 15 3 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
4.2 InChI
InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3
4.3 InChIKey
XQUXKZZNEFRCAW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C
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)
