70138469 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 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 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 18 19 19 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 32 33 34 34 34 35 35 36 38 38 39 39 39 40 40 40 41 42 42 43 44 47 47 47 48 48 48 28 41 46 46 46 21 29 24 31 38 34 37 45 47 37 45 16 16 17 18 24 32 19 20 21 49 50 22 25 23 26 51 52 27 53 27 54 28 55 56 57 58 59 60 61 62 63 64 65 66 32 33 37 33 35 36 67 40 45 68 36 69 70 41 42 43 44 46 71 72 73 43 44 74 75 76 48 77 78 79 80 81 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 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 34 9 40 45 68 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 12.1463 6.0622 4.3301 5.3301 3.3301 8.6822 12.1463 4.3301 3.4641 4.3301 1.732 5.1962 0 0.866 10.4142 0.866 10.4142 9.5482 11.2803 9.5482 9.5482 11.2803 9.5482 11.2803 12.1463 8.6822 10.4142 11.2803 8.6822 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 8.9376 9.3362 10.1588 9.7603 11.8172 9.0113 12.4563 12.6832 11.8363 8.9922 8.1452 8.3722 10.4142 11.0682 10.6697 9.3022 8.6822 8.0622 4.001 4.001 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 8.56 6.56 5 8.5 11 8.5 9.5 6.5 8 6.56 7 5.56 7.06 5.06 5.06 8.06 4.06 4.06 7.06 5.56 5.56 3.56 8.06 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 7.1677 6.4774 7.9523 8.6426 3.75 3.75 5.0231 5.87 6.0969 6.0969 5.87 5.0231 2.94 8.6426 7.9523 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 19 20 22 23 30 30 31 31 32 34 35 38 38 39 39 41 42 19 20 22 23 27 27 32 33 33 35 36 40 36 41 42 43 44 43 44 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 895 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F3D800600000000000000000000000000000000003060C0000000000000015000001F02040000000C1FE1987632CE83104400890225D25B028208002527402888014E6FCA4F263BC5B79FC739A8E6C611DAE9C7FAC8708E20400320000208004080064000041000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)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-(2,6-dimethylphenyl)-N-(2-methoxyethyl)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>-(2,6-dimethylphenyl)-<I>N</I>-(2-methoxyethyl)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-(2,6-dimethylphenyl)-N-(2-methoxyethyl)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-(2,6-dimethylphenyl)-N-(2-methoxyethyl)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-(2,6-dimethylphenyl)-N-(2-methoxyethyl)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.C13H18ClNO2/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;1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-10H,3H2,1-2H3;4-6H,7-9H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JOJMORLXYBQKDL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 716.1515205 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C32H33Cl2F3N2O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 717.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 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-].CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 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-].CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl 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 2021.05.07 716.1515205 48 1 0 1 0 0 0 0 2 -1