70138289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 17 17 9 9 9 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 -1 16 1 1 2 3 4 5 6 6 7 8 8 9 9 10 10 11 12 13 14 15 15 15 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 27 28 28 29 29 29 30 30 30 31 31 31 32 32 33 34 35 35 35 36 36 37 39 39 40 40 40 41 41 41 42 43 43 44 45 48 48 48 49 49 49 28 42 47 47 47 23 29 27 32 39 35 38 46 48 38 46 16 16 17 23 27 33 18 19 20 21 22 25 26 50 51 24 52 24 53 54 55 56 57 58 59 60 61 62 28 63 64 30 65 66 67 68 69 33 34 38 34 36 37 70 41 46 71 37 72 73 42 43 44 45 47 74 75 76 44 45 77 78 79 49 80 81 82 83 84 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 35 9 41 46 71 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 12.9292 6.0622 4.3301 5.3301 3.3301 10.3312 12.9292 4.3301 3.4641 4.3301 1.732 5.1962 0 0.866 11.1972 0.866 11.1972 10.3312 12.0632 9.4651 10.3312 12.0632 10.3312 11.1972 12.9292 8.5991 12.0632 12.0632 9.4651 9.4651 2.5981 3.4641 1.732 3.4641 3.4641 2.5981 1.732 2.5981 4.3301 4.3301 2.5981 5.1962 3.4641 5.1962 3.4641 4.3301 4.3301 5.1962 5.1962 9.8637 9.0666 9.7942 12.6002 9.7206 10.1191 11.1972 13.2392 13.4662 12.6192 8.2891 8.0622 8.9091 11.8512 11.4526 8.8546 9.2531 10.0851 9.4651 8.8451 4.001 2.9272 2.5981 1.1951 2.9081 2.0611 2.2881 2.9272 5.7331 2.9272 5.4082 5.8067 5.8162 5.1962 4.5762 8.56 4 0 1 1 8.06 6.56 5 8.5 11 8.5 9.5 6.5 8 6.56 7 5.56 5.06 5.06 5.56 4.06 4.06 7.06 3.56 5.56 5.06 7.06 8.06 8.56 9.56 7 5.5 6.5 6.5 9.5 5 5.5 8 4 2 10 3.5 3.5 2.5 2.5 10 1 11.5 12.5 6.035 6.035 3.75 3.75 7.1677 6.4774 2.94 5.0231 5.87 6.0969 5.5969 4.75 4.5231 8.6426 7.9523 8.6677 7.9774 9.56 10.18 9.56 6.81 9.19 4.38 5.19 10.5369 10.31 9.4631 3.81 2.19 2.19 10.9174 11.6077 12.5 13.12 12.5 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 17 17 18 19 21 22 31 31 32 32 33 35 36 39 39 40 40 42 43 18 19 21 22 24 24 33 34 34 36 37 41 37 42 43 44 45 44 45 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 918 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F3D800600000000000000000000000000000000003060C0000000000000015000001F02040000000C1FA1987632CE83104400890225D25B028208002527402888014E6FCA4D263BC5B79FCE39A8E6C611CAE9C7FAC8F08E20400320000208004080064000041000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methyl-phenyl)acetamide;(2-ethoxy-1-methyl-2-oxo-ethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (1-ethoxy-1-oxopropan-2-yl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-<I>N</I>-(ethoxymethyl)-<I>N</I>-(2-ethyl-6-methylphenyl)acetamide;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloranyl-N-(ethoxymethyl)-N-(2-ethyl-6-methyl-phenyl)ethanamide;(1-ethoxy-1-oxidanylidene-propan-2-yl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methyl-phenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid (2-ethoxy-2-keto-1-methyl-ethyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H15ClF3NO7.C14H20ClNO2/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h4-10H,3H2,1-2H3;6-8H,4-5,9-10H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LTBPGRFVPNDCDR-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 730.1671706 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C33H35Cl2F3N2O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 731.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C.CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C.CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 730.1671706 49 1 0 1 0 0 0 0 2 -1