11714328 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 17 17 17 17 9 9 9 8 8 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 6 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 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 16 17 17 18 18 19 21 21 22 23 24 24 26 26 26 27 27 27 28 30 30 30 31 31 32 32 32 33 34 34 35 35 36 36 38 38 38 19 25 33 37 22 28 28 20 28 23 27 29 30 31 38 29 39 58 39 16 20 26 17 18 19 21 22 20 23 40 24 25 25 41 42 43 44 29 45 46 47 32 48 49 33 34 51 52 53 35 36 50 37 54 37 55 39 56 57 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 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 0 1.7601 2.4475 4.1796 0.028 0.4912 2.0736 0.6723 3.4921 6.0902 4.1796 5.2242 5.9116 4.1796 2.2601 2.5691 1.7601 1.7601 0.9511 1.2601 2.6261 0.894 2.6261 0.894 1.7601 2.8479 4.3582 1.079 5.2242 6.9562 4.1796 7.8222 3.3136 5.0456 3.3136 5.0456 4.1796 5.0456 5.0456 3.163 0.3571 3.3494 3.2123 2.3463 4.7567 3.9596 0.4624 6.5577 7.3548 5.5826 8.1323 8.3592 7.5122 2.7766 5.5826 5.2577 5.6562 5.9116 4.2788 0 13.0704 10.0704 3 8.0704 7.3659 6.3479 1 1.5 14.0704 0 16.0704 16.0704 5.5388 4.5878 4 3 4.5878 5.5388 2.5 2.5 1.5 1.5 1 6.3479 1.5 7.2614 1 1 13.0704 1.5 12.5704 12.5704 11.5704 11.5704 11.0704 14.5704 15.5704 2.81 1.19 5.9834 6.8494 6.7123 1.975 1.975 7.1966 0.5251 0.5251 12.8804 0.9631 1.81 2.0369 11.2604 11.2604 13.9878 14.6781 16.6904 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 18 18 19 21 22 23 24 31 31 33 34 35 36 16 20 17 19 21 22 20 23 24 25 25 33 34 35 36 37 37 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 666 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B398007000000000000000000000000016000000030600000000000000001D000001F02080800000C0EA19E3E328E92080600AA0324F24C02920C0021A54018D8206E4F980D26A3C5F3DFC6BC28E6C8194BE807B0C0B00E04200100008008000840020001001000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,4-dichlorophenoxy)acetic acid;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluoro-phenoxy]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-3-pyrazolyl]-4-fluorophenoxy]acetic acid ethyl ester;2-(2,4-dichlorophenoxy)acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,4-dichlorophenoxy)acetic acid;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,4-dichlorophenoxy)acetic acid;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2,4-bis(chloranyl)phenoxy]ethanoic acid;ethyl 2-[5-[5-[bis(fluoranyl)methoxy]-4-chloranyl-1-methyl-pyrazol-3-yl]-2-chloranyl-4-fluoranyl-phenoxy]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluoro-phenoxy]acetic acid ethyl ester;2-(2,4-dichlorophenoxy)acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H13Cl2F3N2O4.C8H6Cl2O3/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h4-5,15H,3,6H2,1-2H3;1-3H,4H2,(H,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NTTMTXDJSVKOCR-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 633.986896 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H19Cl4F3N2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 634.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 631.989846 39 0 0 0 0 0 0 0 2 -1