3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-1.8487 -4.4310 -0.9406 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0760 -1.4371 0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5990 1.6523 -1.6592 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3383 -2.5322 -1.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4731 0.5516 0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2915 1.0246 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5110 -0.1886 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9017 0.5698 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9807 1.3893 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1174 -0.6233 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4130 -1.0013 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 0.9817 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8664 0.7750 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3895 1.8373 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8217 -0.5538 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6630 0.8522 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6851 1.4591 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9007 0.2659 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4018 0.9121 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0329 1.0726 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0968 0.7059 2.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7716 1.1327 -1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5871 1.2129 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2417 -2.4005 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4009 -3.2273 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 2.3258 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5662 -1.9372 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2448 2.7743 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0139 -1.4821 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1820 0.1845 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5255 2.0967 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9096 -0.0280 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8061 0.8199 -2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6833 1.1366 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7058 -0.3064 2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2972 1.4348 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8551 0.8784 3.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2050 1.2335 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6540 1.3824 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2668 -2.5849 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1176 -3.7560 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 10 1 0 0 0 0
2 24 1 0 0 0 0
3 12 2 0 0 0 0
4 24 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 14 2 0 0 0 0
7 11 1 0 0 0 0
7 15 2 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
11 27 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 22 1 0 0 0 0
19 33 1 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl] 2-chloroacetate
4.2 InChI
InChI=1S/C20H16ClNO3/c1-13-6-2-5-9-17(13)22-20(24)16-10-14-7-3-4-8-15(14)11-18(16)25-19(23)12-21/h2-11H,12H2,1H3,(H,22,24)
4.3 InChIKey
FMVKYSCWHDVMGO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1NC(=O)C2=CC3=CC=CC=C3C=C2OC(=O)CCl
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)
