70137777 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 17 9 9 9 8 8 8 8 8 8 8 8 8 8 7 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 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 12 -1 16 1 1 2 3 4 5 5 6 6 7 7 8 8 9 10 11 12 13 14 15 15 15 16 17 17 17 18 18 18 19 19 20 21 22 22 22 23 23 23 24 24 25 27 27 28 28 28 30 30 30 31 32 32 33 34 35 35 35 36 36 36 39 39 39 41 41 42 42 42 43 43 44 44 45 45 45 46 46 47 47 48 31 38 38 38 19 27 22 26 23 40 37 42 26 29 37 16 16 40 29 36 65 20 40 41 71 20 21 26 21 24 25 49 30 37 50 29 35 51 25 52 53 31 32 33 34 38 54 55 56 33 34 57 61 62 58 59 60 39 63 64 66 67 68 43 44 45 69 70 46 72 47 73 74 75 76 48 77 48 78 79 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 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 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 22 6 30 37 50 3 1 23 7 29 35 51 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 13.4662 11.7341 12.7341 10.7341 11.7341 10.8681 2.269 11.7341 9.136 2.269 12.6002 7.404 8.27 3.135 4.001 8.27 1.403 10.0021 10.8681 9.136 10.8681 10.8681 3.135 10.0021 9.136 10.0021 11.7341 11.7341 3.135 10.0021 12.6002 10.8681 12.6002 10.8681 4.001 4.001 11.7341 11.7341 4.8671 2.269 1.403 12.6002 2.269 0.5369 12.6002 2.269 0.5369 1.403 11.405 11.405 3.135 10.0021 8.5991 10.3121 9.4651 9.6921 10.3312 3.691 4.538 4.311 13.1371 10.3312 3.789 3.3905 4.538 5.1771 5.404 4.5571 12.8122 13.2107 0.866 2.8059 0 13.2201 12.6002 11.9802 2.8059 0 1.403 4 0 1 1 5 8.5 7.1015 11 8.5 9.1015 9.5 6.5 8 5.6015 9.1015 7 5.6015 7 5.5 6.5 6.5 9.5 7.6015 5 5.5 8 4 2 8.6015 10 3.5 3.5 2.5 2.5 7.1015 10.1015 10 1 10.6015 6.1015 4.6015 11.5 4.1015 4.1015 12.5 3.1015 3.1015 2.6015 6.81 9.19 6.9815 4.38 5.19 10.5369 10.31 9.4631 3.81 6.5646 6.7915 7.6385 2.19 2.19 10.6841 9.9939 8.7915 10.0646 10.9115 11.1385 10.9174 11.6077 5.9115 4.4115 4.4115 12.5 13.12 12.5 2.7915 2.7915 1.9815 8 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 18 18 19 19 20 22 23 24 27 27 28 28 31 32 41 41 43 44 46 47 20 21 21 24 25 30 35 25 31 32 33 34 33 34 43 44 46 47 48 48 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 920 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3D800400000000000000000000000000000000003060C0000000000000015000001F02140000000C1EE1983632CE82D04400890225D25B028208002527402888814E6FCB0F263BC5B79F8F39A8E6D611DAE9C7FAC8308E20400120000208004080024000041000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-ethoxy-1-methyl-2-oxo-ethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate;[2-(ethylamino)-1-methyl-2-oxo-ethyl] N-phenylcarbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (1-ethoxy-1-oxopropan-2-yl) ester;N-phenylcarbamic acid [1-(ethylamino)-1-oxopropan-2-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;[1-(ethylamino)-1-oxopropan-2-yl] <I>N</I>-phenylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;[1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-ethoxy-1-oxidanylidene-propan-2-yl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate;[1-(ethylamino)-1-oxidanylidene-propan-2-yl] N-phenylcarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid (2-ethoxy-2-keto-1-methyl-ethyl) ester;N-phenylcarbamic acid [2-(ethylamino)-2-keto-1-methyl-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H15ClF3NO7.C12H16N2O3/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;1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-10H,3H2,1-2H3;4-9H,3H2,1-2H3,(H,13,15)(H,14,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UNHSURVBVAPCIX-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 697.1650064 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H31ClF3N3O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 698.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1.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 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1.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 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 175 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 697.1650064 48 2 0 2 0 0 0 0 2 -1