6446892 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 65 66 67 68 69 70 17 17 17 17 17 17 15 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 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 1 1 1 1 1 2 3 4 5 6 7 7 7 7 8 8 9 9 10 11 12 14 14 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 28 28 28 29 29 29 30 30 30 31 32 33 33 34 34 34 35 35 35 36 36 37 37 39 39 39 40 40 40 41 17 17 17 32 38 41 10 11 12 13 26 28 27 29 31 34 35 15 16 17 42 18 20 19 21 22 43 23 44 24 45 25 46 26 47 27 48 26 49 27 50 51 52 53 54 55 56 31 32 33 41 36 37 57 39 58 59 40 60 61 38 62 38 63 64 65 66 67 68 69 70 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 31 10 30 41 70 6 2 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 65 66 67 68 69 70 9.0841 7.7181 8.0841 0 1.732 0 2.5981 12.9142 9.4501 2.5981 2.5981 3.5981 1.5981 9.4501 10.3162 9.4501 8.5841 10.3162 10.3162 11.1822 8.5841 11.1822 10.3162 12.0482 8.5841 12.0482 9.4501 12.9142 8.5841 1.732 1.732 0.866 2.5981 3.4641 4.0981 0.866 2.5981 1.732 3.4641 5.0981 0.866 9.4501 9.7792 10.8531 11.1822 8.0472 11.1822 10.8531 12.5851 8.0472 13.5342 12.9142 12.2942 8.2741 8.0472 8.8941 3.135 3.6762 4.0747 3.5155 4.2057 0.3291 3.135 4.0841 3.4641 2.8441 5.0981 5.7181 5.0981 0.866 6.403 6.0369 4.6709 3.0185 0.0185 4.0185 5.5185 7.0369 1.0369 4.5185 6.5185 5.5185 5.5185 5.0369 5.5369 4.0369 5.5369 6.5369 3.5369 5.0369 3.5369 7.0369 2.5369 5.5369 2.5369 6.5369 2.0369 8.0369 0.5369 3.0185 4.0185 2.5185 2.5185 7.0185 4.6524 1.5185 1.5185 1.0185 8.0185 4.6524 4.5185 5.6569 6.8469 3.8469 4.4169 3.8469 7.6569 2.2269 5.2269 2.2269 8.0369 8.6569 8.0369 1.0739 0.2269 0 2.8285 6.4359 7.1261 4.4404 4.0419 1.2085 1.2085 8.0185 8.6385 8.0185 4.0324 4.6524 5.2724 5.1385 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 18 19 20 21 22 23 24 25 30 30 32 33 36 37 18 20 19 21 22 23 24 25 26 27 26 27 32 33 36 37 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 647 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07838020700000000000000000000000000000000003060C0000000000000015000001A02000020000D07A098E2320680000510804220420080020800202500088800060A880C262285331A80302024C01108A80780C0F00EA4000000008100004800000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl phosphate;1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene;phosphoric acid [(E)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(<I>E</I>)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-2-chloranyl-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;1-methoxy-4-[2,2,2-tris(chloranyl)-1-(4-methoxyphenyl)ethyl]benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene;phosphoric acid [(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H15Cl3O2.C12H14Cl3O4P/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12;1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h3-10,15H,1-2H3;5-8H,3-4H2,1-2H3/b;12-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SSNAAGFYBOZIEE-AMEPUADKSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 703.980342 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H29Cl6O6P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 705.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl.COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=O)(OCC)O/C(=C/Cl)/C1=C(C=C(C=C1)Cl)Cl.COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 701.983292 41 0 0 0 1 1 0 0 2 1