70579835 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 17 9 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 -1 11 1 1 2 3 4 5 5 6 7 7 8 9 10 11 12 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 20 21 21 22 23 23 24 25 25 26 26 26 27 28 28 29 30 27 31 31 31 17 19 13 22 25 19 11 11 20 13 14 15 16 17 32 33 34 35 36 37 38 39 40 41 42 19 20 21 23 22 43 24 24 44 45 27 28 29 30 31 29 30 46 47 48 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 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 8.0622 6.3301 7.3301 5.3301 5.4641 7.1962 6.3301 3.732 2 2.866 2.866 6.3301 6.3301 6.3301 7.3301 5.3301 5.4641 4.5981 4.5981 3.732 5.4641 5.4641 3.732 4.5981 6.3301 6.3301 7.1962 5.4641 7.1962 5.4641 6.3301 6.9501 6.3301 5.7101 7.3301 7.9501 7.3301 5.3301 4.7101 5.3301 5.252 4.8535 6.001 3.1951 4.5981 4.9272 7.7331 4.9272 -2 -6 -5 -5 2.5 3.5 -1 2.5 0.5 2 1 5 4 6 5 5 3.5 1 2 0.5 0.5 -0.5 -0.5 -1 -2 -4 -2.5 -2.5 -3.5 -3.5 -5 6 6.62 6 4.38 5 5.62 5.62 5 4.38 4.0826 3.3923 0.81 -0.81 -1.62 -2.19 -3.81 -3.81 8 8 8 8 8 8 8 8 8 8 8 8 18 18 20 21 22 23 25 25 26 26 27 28 20 21 23 22 24 24 27 28 29 30 29 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 675 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3980040000000000000000000000000000000000306000000000000000014000001F02040000000E0EA1983232CE801044008902A4D24B02820800242740288801466FCA0C263B85B79F8239A0E6C01108E9C7FAC8308F20400120000208004080024000041000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3,3-dimethyl-2-oxo-butyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3,3-dimethyl-2-oxobutyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3,3-dimethyl-2-oxobutyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3,3-dimethyl-2-oxidanylidene-butyl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid (2-keto-3,3-dimethyl-butyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H17ClF3NO6/c1-19(2,3)17(26)10-30-18(27)13-9-12(5-6-15(13)25(28)29)31-16-7-4-11(8-14(16)21)20(22,23)24/h4-9H,10H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YTHJHAMJMLUBMQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.0696494 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H17ClF3NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C(=O)COC(=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 CC(C)(C)C(=O)COC(=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 98.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.0696494 31 0 0 0 0 0 0 0 1 -1