3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
1.0111 -1.1657 -2.2722 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8750 0.7449 1.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8120 -2.4355 1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5387 -1.2076 -0.7945 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7625 0.1157 0.7152 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5749 0.5296 1.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5450 2.4609 -1.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2519 -0.3023 -0.4086 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5503 -0.4345 -0.5583 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3812 0.2090 0.8343 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9667 0.6388 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8374 1.2688 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7691 1.2896 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3037 -0.6057 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4999 -1.2301 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0269 0.6219 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3623 -0.6153 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4651 2.5180 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6006 0.4810 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3790 3.0558 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9501 -0.0497 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4461 -0.1331 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 0.8361 1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8394 -0.4004 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7753 0.5685 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4751 -0.0118 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3786 -3.6006 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9339 -0.3317 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6806 -0.8987 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9205 -0.7832 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0713 -0.4768 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4993 -0.6561 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6384 -1.0982 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7146 1.0888 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5537 3.0557 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 4.0148 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3052 -0.4279 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3537 1.3175 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5718 0.8748 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3211 -0.7541 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3292 -0.8705 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2865 -3.6194 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8234 -3.6376 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7068 -4.4793 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5360 -1.4509 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5199 -1.2043 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9025 0.1722 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8331 -1.2588 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9724 -1.2793 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6473 -1.1402 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0118 0.3106 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 27 1 0 0 0 0
4 17 1 0 0 0 0
4 29 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 26 2 0 0 0 0
7 12 2 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 26 1 0 0 0 0
8 40 1 0 0 0 0
9 26 1 0 0 0 0
9 28 1 0 0 0 0
9 41 1 0 0 0 0
10 28 2 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
25 39 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 30 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 31 2 0 0 0 0
30 48 1 0 0 0 0
31 32 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
4.2 InChI
InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)
4.3 InChIKey
SPMVMDHWKHCIDT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NO1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)Cl
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)
