70551860 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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 -1 12 1 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 13 13 13 14 14 15 16 17 17 18 18 19 20 20 20 22 23 23 24 25 26 26 26 27 27 29 29 29 30 31 32 32 32 33 33 33 22 28 28 28 14 17 21 26 27 30 21 12 12 30 15 15 16 21 16 18 19 34 22 23 19 35 36 24 25 28 24 25 37 38 39 27 40 41 42 43 31 32 33 31 44 45 46 47 48 49 50 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 49 50 8.0622 6.3301 7.3301 5.3301 6.3301 5.4641 6.3301 3.732 2 2.866 8.0622 2.866 4.5981 5.4641 3.732 5.4641 6.3301 4.5981 3.732 6.3301 4.5981 7.1962 5.4641 7.1962 5.4641 5.4641 6.3301 6.3301 8.0622 7.1962 7.1962 8.0622 8.9282 6.001 4.5981 3.1951 4.9272 7.7331 4.9272 5.252 4.8535 6.5422 6.9407 6.6592 8.6822 8.0622 7.4422 8.6182 9.4651 9.2382 -3 -7 -6 -6 -2 1.5 4 1.5 -0.5 1 4 0 0 -1.5 -0.5 -0.5 -3 -2 -1.5 -5 1 -3.5 -3.5 -4.5 -4.5 2.5 3 -6 6 4.5 5.5 7 5.5 -0.19 -2.62 -1.81 -3.19 -4.81 -4.81 3.0826 2.3923 2.4174 3.1077 5.81 7 7.62 7 4.9631 5.19 6.0369 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 15 17 17 18 20 20 22 23 15 16 16 18 19 22 23 19 24 25 24 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 736 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3980040000000000000000000000000000000000306000000000000000014000001F02040000000C0EA1983232CE80104400890224D24B00820800242740288801066FCA0D263B85B79B8239A0E6C0110AE9C7FAC8308E20400120000208004080024000041000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbut-2-enoyloxy)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 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid 2-(3-methyl-1-oxobut-2-enoxy)ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbut-2-enoyloxy)ethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbut-2-enoyloxy)ethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbut-2-enoyloxy)ethyl 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-(3-methylbut-2-enoyloxy)ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H17ClF3NO7/c1-12(2)9-19(27)31-7-8-32-20(28)15-11-14(4-5-17(15)26(29)30)33-18-6-3-13(10-16(18)22)21(23,24)25/h3-6,9-11H,7-8H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BJUASJFKBFXDRZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.0645641 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H17ClF3NO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(=O)OCCOC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-])C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(=O)OCCOC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-])C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.0645641 33 0 0 0 0 0 0 0 1 -1