48132 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 35 35 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 17 17 17 18 18 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 12 16 16 16 15 17 15 22 25 19 10 11 13 14 11 12 31 15 32 16 33 34 35 36 37 38 39 18 19 40 20 21 22 41 23 42 24 24 43 44 26 27 28 45 29 46 30 47 30 48 49 1 1 1 1 1 1 2 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 10 9 12 11 31 2 1 11 9 10 15 32 1 1 12 1 10 16 33 3 1 17 5 18 19 40 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 5.9641 8.5622 7.1962 8.1962 5.4641 4.5981 2.866 2.866 7.3301 6.8301 6.3301 6.8301 8.1962 7.3301 5.4641 7.6962 4.5981 4.5981 3.732 3.732 5.4641 3.732 5.4641 4.5981 2.866 3.732 2 3.732 2 2.866 7.429 6.4906 6.2932 8.5062 8.7331 7.8862 6.7101 7.3301 7.9501 4.5981 3.1951 6.001 6.001 4.5981 4.269 1.4631 4.269 1.4631 2.866 4.75 5.25 5.616 3.884 0.884 2.384 -2.616 1.384 2.384 3.25 2.384 4.25 2.884 1.384 1.884 4.75 0.384 -0.616 0.884 -1.116 -1.116 -2.116 -2.116 -2.616 -3.616 -4.116 -4.116 -5.116 -5.116 -5.616 3.4105 1.7851 3.94 2.347 3.194 3.4209 1.384 0.764 1.384 1.004 -0.806 -0.806 -2.426 -3.236 -3.806 -3.806 -5.426 -5.426 -6.236 6 6 3 5 8 8 8 8 8 8 8 8 8 8 8 8 10 11 12 17 18 18 20 21 22 23 25 25 26 27 28 29 12 15 1 5 20 21 22 23 24 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 665 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000001C00000000000000001800000000000000306000000000000000014000001E0040000001CF14A19802320E80000400980620D208000208002020000888010608A80CA63284311A823820A4C01108A80FC8C8B00F80000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)-1-cyclopropanecarboxylic acid [(S)-cyano-(3-phenoxyphenyl)methyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(<I>S</I>)-cyano-(3-phenoxyphenyl)methyl] (1<I>R</I>,3<I>S</I>)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[1,2,2,2-tetrakis(bromanyl)ethyl]cyclopropane-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid [(S)-cyano-(3-phenoxyphenyl)methyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3/t16-,17-,18+,19?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YWSCPYYRJXKUDB-KAKFPZCNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 664.80575 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H19Br4NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 665.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C(C(Br)(Br)Br)Br)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C(C(Br)(Br)Br)Br)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 660.80984 30 4 3 1 0 0 0 0 1 -1