70137944 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 53 17 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 9 9 10 11 11 12 13 13 14 15 15 16 16 16 17 17 18 19 19 19 20 20 21 22 22 22 23 24 24 25 26 27 30 30 30 32 32 33 33 33 34 35 36 37 34 35 21 23 29 29 29 15 17 22 28 28 31 49 31 32 52 38 18 20 18 21 28 23 24 39 25 26 29 27 41 27 30 31 40 25 26 42 43 44 45 46 47 48 34 35 36 37 38 36 37 50 51 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 3 2 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 22 9 30 31 40 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 51 52 7.1962 10.6603 5.1962 0 1.732 0.7321 2.732 1.732 2.5981 4.3301 1.732 0.866 8.9282 8.9282 2.5981 3.4641 1.732 2.5981 1.732 3.4641 4.3301 2.5981 0.866 2.5981 0.866 2.5981 4.3301 3.4641 1.732 3.4641 1.732 8.9282 8.9282 8.0622 9.7942 8.0622 9.7942 8.9282 2.0611 2.0611 3.4641 3.135 0.3291 3.135 4.8671 3.1541 4.001 3.7741 1.1951 7.5252 10.3312 9.4651 7 7 4.31 7.31 11.31 10.31 10.31 6.31 2.81 2.81 0.31 1.81 8 3 5.81 4.31 7.31 4.81 9.31 6.31 4.81 1.81 7.81 7.81 8.81 8.81 5.81 3.31 10.31 1.31 1.31 7 5 6.5 6.5 5.5 5.5 4 4.5 2.12 6.93 7.5 9.12 9.12 6.12 0.7731 1 1.8469 0 5.19 5.19 8.31 8 8 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 15 15 16 16 17 17 19 19 20 21 22 23 24 32 32 33 33 34 35 18 20 18 21 23 24 25 26 27 27 9 25 26 34 35 36 37 36 37 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 721 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07A39800603000000000000000000000000000000003060C0000000000000015000001F02200800000C16A39832320E80000600980620D20802220800242540088801460BC80DA63387371E827920A4C0110BBD8FCAC8308E20200120000108004040024000021000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;4-hydroxy-3,5-diiodo-benzonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-oxomethoxy]propanoic acid;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;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;(2S)-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]carbonyloxypropanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropionic acid;4-hydroxy-3,5-diiodo-benzonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H11Cl2F3O5.C7H3I2NO/c1-8(15(23)24)26-16(25)11-7-10(3-4-12(11)18)27-14-5-2-9(6-13(14)19)17(20,21)22;8-5-1-4(3-10)2-6(9)7(5)11/h2-8H,1H3,(H,23,24);1-2,11H/t8-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MUHBMVALKVOFBZ-QRPNPIFTSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 792.82397 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H14Cl2F3I2NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 794.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)O)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)Cl.C1=C(C=C(C(=C1I)O)I)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](C(=O)O)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)Cl.C1=C(C=C(C(=C1I)O)I)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 792.82397 38 1 1 0 0 0 0 0 2 -1