70559558 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 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 8 -1 10 -1 12 1 1 2 3 4 5 5 6 6 7 8 9 10 11 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 20 20 21 23 23 23 24 24 24 25 25 27 28 28 29 29 29 30 31 27 32 32 32 15 22 18 25 22 12 12 26 26 16 14 16 17 15 33 34 35 36 19 18 37 21 21 26 22 23 24 38 39 40 41 42 43 44 45 27 28 30 31 46 30 31 32 47 48 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 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 6.3301 2 3.366 2.366 9.7942 6.3301 10.6603 7.1962 5.4641 3.732 4.5981 6.3301 7.1962 8.0622 8.9282 6.3301 7.1962 6.3301 5.4641 11.5263 5.4641 10.6603 12.3923 11.5263 5.4641 4.5981 5.4641 4.5981 3.732 4.5981 3.732 2.866 8.4607 7.6636 8.5297 9.3267 7.7331 12.0632 4.9272 12.0823 12.9292 12.7023 12.1463 11.5263 10.9063 4.5981 4.5981 3.1951 -2.817 -3.317 -3.683 -1.951 2.183 -0.817 0.683 3.683 3.683 1.683 3.183 3.183 1.683 2.183 1.683 2.183 0.683 0.183 1.683 2.183 0.683 1.683 1.683 3.183 -1.317 2.183 -2.317 -0.817 -2.317 -2.817 -1.317 -2.817 2.658 2.658 1.2081 1.2081 0.373 2.493 0.373 1.1461 1.373 2.22 3.183 3.803 3.183 -0.197 -3.437 -1.007 8 8 8 8 8 8 8 8 8 8 8 8 13 13 16 17 18 19 25 25 27 28 29 29 16 17 19 18 21 21 27 28 30 31 30 31 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 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 00000371E07A3980040000000000000000000000000000000000306000000000000000014000001F02040000000D0EA1983232CE80104400890224D24B00820800242540288801064FCA0C263B85B79B8239A0E6C01108E9C7FAE8FC8E20400320000208004080064000041000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-[2-(2-methylpropanoyloxy)ethyl]-2-nitro-benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-[2-(2-methyl-1-oxopropoxy)ethyl]-2-nitrobenzoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-[2-(2-methylpropanoyloxy)ethyl]-2-nitrobenzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-[2-(2-methylpropanoyloxy)ethyl]-2-nitrobenzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-3-[2-(2-methylpropanoyloxy)ethyl]-2-nitro-benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-isobutyryloxyethyl)-2-nitro-benzoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H17ClF3NO7/c1-10(2)19(28)31-6-5-11-7-13(9-14(18(26)27)17(11)25(29)30)32-16-4-3-12(8-15(16)21)20(22,23)24/h3-4,7-10H,5-6H2,1-2H3,(H,26,27)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WTHFXMTTYDBODQ-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.0567390 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H16ClF3NO7- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=O)OCCC1=C(C(=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)C(=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=O)OCCC1=C(C(=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)C(=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.0567390 32 0 0 0 0 0 0 0 1 -1