93137 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 54 55 56 57 58 59 60 61 62 63 64 17 17 17 17 17 17 8 8 8 8 8 8 8 8 6 6 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 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 15 15 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 26 27 27 28 28 29 30 31 32 33 34 35 36 37 38 39 31 32 33 34 35 36 21 25 22 26 29 39 30 40 25 26 39 40 17 19 41 42 18 20 43 44 21 45 46 22 47 48 23 49 50 24 51 52 53 54 55 56 57 58 59 60 61 62 27 28 29 31 30 32 33 34 35 36 37 38 37 38 63 64 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 2 2 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 12.3923 2.866 8.9282 6.3301 12.3923 2.866 11.5263 3.732 8.9282 6.3301 9.7942 5.4641 8.0622 7.1962 12.3923 2.866 12.3923 2.866 13.2583 2 11.5263 3.732 13.2583 2 10.6603 4.5981 10.6603 4.5981 9.7942 5.4641 11.5263 3.732 9.7942 5.4641 11.5263 3.732 10.6603 4.5981 8.0622 7.1962 12.1803 11.7817 3.0781 3.4766 12.6044 13.0029 2.654 2.2554 13.4704 13.8689 1.788 1.3894 11.3142 10.9157 3.9441 4.3426 13.8783 13.2583 12.6383 1.38 2 2.62 10.6603 4.5981 0.25 -0.25 -1.75 1.75 -1.75 1.75 1.75 -1.75 0.25 -0.25 1.75 -1.75 -1.25 1.25 4.25 -4.25 3.25 -3.25 4.75 -4.75 2.75 -2.75 5.75 -5.75 1.25 -1.25 0.25 -0.25 -0.25 0.25 -0.25 0.25 -1.25 1.25 -1.25 1.25 -1.75 1.75 -0.25 0.25 4.8326 4.1423 -4.8326 -4.1423 2.6674 3.3577 -2.6674 -3.3577 4.1674 4.8577 -4.1674 -4.8577 3.3326 2.6423 -3.3326 -2.6423 5.75 6.37 5.75 -5.75 -6.37 -5.75 -2.37 2.37 8 8 8 8 8 8 8 8 8 8 8 8 27 27 28 28 29 30 31 32 33 34 35 36 29 31 30 32 33 34 35 36 37 38 37 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 795 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C00070000000000000000000000000000000000306000000000000000014000001A02000000000C06A09822320E80000400880220D20802020800242540008A41440BC80D273785361E823B60A5E0110AAD0788C8208E00201021008908040040204201121008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(3,4,6-trichloro-2-pentoxycarbonyl-phenyl) oxalate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxalic acid bis[3,4,6-trichloro-2-[oxo(pentoxy)methyl]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(3,4,6-trichloro-2-pentoxycarbonylphenyl) oxalate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(3,4,6-trichloro-2-pentoxycarbonylphenyl) oxalate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis[3,4,6-tris(chloranyl)-2-pentoxycarbonyl-phenyl] ethanedioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxalic acid bis(2-amoxycarbonyl-3,4,6-trichloro-phenyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-19(31)13(27)11-15(29)21(17)39-25(35)26(36)40-22-16(30)12-14(28)20(32)18(22)24(34)38-10-8-6-4-2/h11-12H,3-10H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TZZLVFUOAYMTHA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 10.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 675.957284 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H24Cl6O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 677.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCOC(=O)C1=C(C(=CC(=C1Cl)Cl)Cl)OC(=O)C(=O)OC2=C(C(=C(C=C2Cl)Cl)Cl)C(=O)OCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCOC(=O)C1=C(C(=CC(=C1Cl)Cl)Cl)OC(=O)C(=O)OC2=C(C(=C(C=C2Cl)Cl)Cl)C(=O)OCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 673.960234 40 0 0 0 0 0 0 0 1 -1