3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-2.4232 -1.9562 0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8302 -2.0480 1.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3458 2.6980 1.2737 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5215 0.6043 2.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3673 0.2597 0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6102 0.3956 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6311 0.1928 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4238 1.6538 -1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4780 1.4446 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7356 1.6689 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5489 -0.9216 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1888 -0.7977 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 -1.8034 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 -0.8448 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 -2.6100 0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6999 -1.4960 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9348 -0.6906 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0794 -2.4557 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1447 -1.3352 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 -0.3253 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0795 0.9425 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2878 -0.7223 -1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7547 1.8634 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9629 0.1987 -2.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1963 1.4915 -2.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6306 1.3612 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8943 3.2318 2.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1284 -0.4870 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6813 0.5168 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4242 0.1187 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2059 -0.6988 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8366 2.5444 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6314 1.7087 -2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4324 1.3509 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9641 2.3196 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3953 0.8795 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2526 2.6226 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3901 -1.0313 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0441 -1.8455 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2634 -0.7624 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7070 0.1173 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0058 -0.2174 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7859 -3.3585 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3771 0.0642 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 -3.0956 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1096 -1.7276 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9662 2.8739 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 -0.0912 -3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7250 2.2073 -2.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7086 4.3007 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9613 2.7466 2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6639 3.1003 3.2893 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 19 2 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
15 18 2 0 0 0 0
15 43 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoate
4.2 InChI
InChI=1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3
4.3 InChIKey
NZHMAQSCHUSSSJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC=CC=C1C(=O)C2=CC=C(C=C2)OCCN3CCCCC3
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)
