182951 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 17 17 9 9 9 8 8 8 8 7 7 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 2 3 4 5 6 6 7 7 8 8 9 10 10 10 11 12 12 13 13 14 16 16 17 18 19 19 21 21 21 22 22 22 23 25 25 25 26 26 26 14 20 17 23 23 18 22 15 23 24 25 24 11 15 21 12 13 14 16 17 15 18 27 19 20 20 28 29 30 31 24 32 33 34 26 35 36 37 38 39 1 1 1 1 1 1 1 1 1 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 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 2 3.7601 2.028 2.4912 4.0736 5.4921 2.6723 8.0902 7.2242 4.2601 4.5691 3.7601 3.7601 2.9511 3.2601 4.6261 2.894 4.6261 2.894 3.7601 4.8479 6.3582 3.079 7.2242 8.9562 9.8222 5.163 2.3571 5.3494 5.2123 4.3463 6.7567 5.9596 2.4624 8.5577 9.3547 10.1323 10.3592 9.5122 0.2436 -4.0352 -1.0352 4.0352 3.3307 -3.0352 2.3126 -2.5352 -4.0352 1.5036 0.5526 -0.0352 -1.0352 0.5526 1.5036 -1.5352 -1.5352 -2.5352 -2.5352 -3.0352 2.3126 -2.5352 3.2262 -3.0352 -3.0352 -2.5352 -1.2252 -2.8452 1.9482 2.8142 2.6771 -2.0603 -2.0603 3.1614 -3.5102 -3.5102 -3.0722 -2.2252 -1.9983 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 13 13 14 16 17 18 19 11 15 12 14 16 17 15 18 19 20 20 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 480 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C073398006000000000000000000000000016000000030000000000000000001C000001F02080000000C0EA19E3E328E92080400AA0324F24C02920C0021A54010D8206E4F980D26A3C5F2DFC6BC28E6C8194AE807B0C0B00E04000100000008000800020000001000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluoro-phenoxy]acetate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-3-pyrazolyl]-4-fluorophenoxy]acetic acid ethyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 2-[5-[5-[bis(fluoranyl)methoxy]-4-chloranyl-1-methyl-pyrazol-3-yl]-2-chloranyl-4-fluoranyl-phenoxy]ethanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluoro-phenoxy]acetic acid ethyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C15H13Cl2F3N2O4/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/h4-5,15H,3,6H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 APTZNLHMIGJTEW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 412.020447 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C15H13Cl2F3N2O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 413.17593 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 62.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 412.020447 26 0 0 0 0 0 0 0 1 1