70170650 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 17 9 9 9 8 8 8 8 8 8 8 8 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 10 -1 13 1 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 12 13 14 14 14 15 15 16 17 18 18 18 19 19 20 22 22 23 23 23 24 25 25 26 26 26 27 28 31 31 31 32 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 44 24 30 30 30 15 22 18 21 29 31 21 29 13 13 33 34 16 16 17 21 17 19 20 45 26 29 46 20 47 48 24 25 27 28 30 27 28 49 50 51 52 53 54 32 55 56 57 58 59 35 37 36 38 39 60 40 61 41 62 42 63 43 64 44 65 43 66 44 67 68 69 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 18 6 26 29 46 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 12.6002 10.8681 11.8681 9.8681 10.8681 10.0021 10.8681 8.27 11.7341 6.538 7.404 1.403 7.404 9.136 10.0021 8.27 10.0021 10.0021 9.136 8.27 9.136 10.8681 10.8681 11.7341 10.0021 9.136 11.7341 10.0021 10.8681 10.8681 11.7341 11.7341 1.403 2.269 2.269 3.135 0.5369 2.269 2.269 4.001 0.5369 3.135 1.403 4.001 10.539 10.539 9.136 7.7331 9.4651 9.446 8.5991 8.826 12.2711 9.4651 11.9462 12.3447 12.3541 11.7341 11.1141 2.8059 3.135 0 1.732 2.8059 4.538 0 3.135 1.403 4.538 4 0 1 1 5 8.5 11 8.5 9.5 6.5 8 7.06 7 7 5.5 6.5 6.5 9.5 5 5.5 8 4 2 3.5 3.5 10 2.5 2.5 10 1 11.5 12.5 6.06 7.56 5.56 7.06 5.56 8.56 4.56 7.56 4.56 9.06 4.06 8.56 6.81 9.19 4.38 5.19 3.81 10.5369 10.31 9.4631 2.19 2.19 10.9174 11.6077 12.5 13.12 12.5 5.87 6.44 5.87 8.87 4.25 7.25 4.25 9.68 3.44 8.87 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 16 18 19 22 22 23 23 24 25 33 33 34 34 35 36 37 38 39 40 41 42 16 17 17 19 20 26 20 24 25 27 28 27 28 35 37 36 38 39 40 41 42 43 44 43 44 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 774 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3D800400000000000000000000000000000000003060C1800000000000015400001F02040000000C1EA1983232CE80104400890224D24B02820800242740288801466FCA0D263B85B79F8239A0E6C0110AE9C7FAC8308E20400120000208004080024000041000000000000000 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;phenoxybenzene 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;phenoxybenzene 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;phenoxybenzene 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;phenoxybenzene 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;phenoxybenzene 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;phenoxybenzene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H15ClF3NO7.C12H10O/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-10H,3H2,1-2H3;1-10H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YSTHEHBFFAECDB-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 631.1220789 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H25ClF3NO8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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-].C1=CC=C(C=C1)OC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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-].C1=CC=C(C=C1)OC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 631.1220789 44 1 0 1 0 0 0 0 2 -1