6441605 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 17 17 17 15 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 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 5 6 7 8 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 24 25 25 26 26 26 27 27 27 28 28 29 29 31 31 31 32 32 32 34 35 35 35 24 30 34 6 7 8 9 14 33 23 26 27 33 33 35 57 13 14 15 16 17 18 20 36 19 37 21 38 19 39 40 21 41 42 23 24 25 34 28 29 43 31 44 45 32 46 47 30 48 30 49 50 51 52 53 54 55 56 58 59 60 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 2 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 1 1 1 23 6 22 34 56 3 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 7.4823 9.2144 7.4823 10.0804 2.269 10.0804 10.0804 11.0804 9.0804 0.5369 1.403 3.135 3.135 2.269 4.029 2.269 4.029 1.403 1.403 4.935 4.935 9.2144 9.2144 8.3484 10.0804 10.9464 11.5804 8.3484 10.0804 9.2144 10.9464 12.5804 1.403 8.3484 0.5369 4.0218 2.269 4.0218 0.866 0.866 5.4708 5.4708 10.6173 11.1585 11.557 10.9978 11.6881 7.8114 10.6173 11.5664 10.9464 10.3264 12.5804 13.2004 12.5804 8.3484 1.9399 0.2269 0 0.8469 3 0 4 5.5 3.7512 4.5 6.5 5.5 5.5 3.7512 2.2512 5.2512 6.2512 4.7512 4.7165 6.7512 6.7858 5.2512 6.2512 5.2303 6.272 3 4 2.5 2.5 7 4.634 1.5 1.5 1 8 4.634 3.2512 4.5 1.7512 4.0965 7.3712 7.4058 4.9412 6.5612 4.9183 6.584 2.81 6.4174 7.1077 4.4219 4.0234 1.19 1.19 8 8.62 8 4.014 4.634 5.254 5.12 1.9412 2.2881 1.4412 1.2142 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 13 13 14 15 16 17 18 20 22 22 24 25 28 29 13 14 15 16 17 18 20 19 21 19 21 24 25 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 597 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38020600000000000000000000000000000000003060C0000000000000C15400001E02100020000C07A09866320EC2C005108842204218800208002025000888800E0A890C262285331A88322024C21108A80780C0B00E84000100009900000800020001320000000000000000 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-naphthyl N-methylcarbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methylcarbamic acid 1-naphthalenyl ester;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;naphthalen-1-yl <I>N</I>-methylcarbamate 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;naphthalen-1-yl N-methylcarbamate 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;naphthalen-1-yl N-methylcarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methylcarbamic acid 1-naphthyl ester;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/C12H14Cl3O4P.C12H11NO2/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15;1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h5-8H,3-4H2,1-2H3;2-8H,1H3,(H,13,14)/b12-8+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CFTKUQMFQNYLEK-MXZHIVQLSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 559.048508 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H25Cl3NO6P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 560.8 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.CNC(=O)OC1=CC=CC2=CC=CC=C21 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.CNC(=O)OC1=CC=CC2=CC=CC=C21 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 559.048508 35 0 0 0 1 1 0 0 2 2