70137018 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 53 53 17 9 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 -1 12 1 1 2 3 4 5 6 7 7 8 8 9 10 11 11 12 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 22 23 23 24 25 27 27 27 28 28 28 29 29 30 30 30 31 32 33 34 31 32 22 26 26 26 14 16 15 27 12 12 29 49 18 35 17 20 17 18 22 23 36 21 24 25 26 21 37 38 24 25 39 40 41 28 42 43 44 45 46 31 32 33 34 35 33 34 47 48 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 2.4335 5.8976 5.7331 8.3312 6.9651 7.9651 4.001 2.269 4.8671 3.135 4.1656 4.001 4.1656 4.001 3.135 4.8671 3.135 4.001 6.5991 4.8671 4.8671 5.7331 4.8671 6.5991 5.7331 7.4651 1.403 0.5369 4.1656 4.1656 3.2996 5.0316 3.2996 5.0316 4.1656 2.5981 5.404 5.404 4.3301 7.136 5.7331 1.0044 1.8015 0.8469 0 0.2269 2.7626 5.5685 4.7025 4 4 11.176 7.676 7.31 9.042 10.176 13.176 14.676 14.676 5 14.176 0 11.176 12.676 9.676 11.676 13.176 8.676 11.676 12.676 10.176 8.676 9.676 8.176 8.176 12.676 13.176 4 2 3.5 3.5 2.5 2.5 1 11.366 11.366 12.986 8.366 9.986 7.556 12.2011 12.2011 13.713 13.486 12.6391 2.19 2.19 5.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 16 16 18 19 19 20 22 23 29 29 30 30 31 32 17 20 17 18 22 23 21 24 25 21 24 25 31 32 33 34 33 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 608 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B39800403000000000000000000000000000000003060C0000000000000015000001F02240800000C0EA3983232C680104600910624424300A20800202740288800076F8A0EA72387B39B837820E5C05508F80FB0E00C0E20400028000018004080005000003000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(3-ethoxy-4-nitro-phenoxy)-4-(trifluoromethyl)benzene;4-hydroxy-3,5-diiodo-benzonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;2-chloranyl-1-(3-ethoxy-4-nitro-phenoxy)-4-(trifluoromethyl)benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(3-ethoxy-4-nitro-phenoxy)-4-(trifluoromethyl)benzene;4-hydroxy-3,5-diiodo-benzonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H11ClF3NO4.C7H3I2NO/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19;8-5-1-4(3-10)2-6(9)7(5)11/h3-8H,2H2,1H3;1-2,11H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KZZZLEAYNFPUPX-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 731.86328 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H14ClF3I2N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 732.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-].C1=C(C=C(C(=C1I)O)I)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-].C1=C(C=C(C(=C1I)O)I)C#N 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 2021.05.07 731.86328 35 0 0 0 0 0 0 0 2 -1