38283 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 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 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 11 15 11 20 23 17 6 7 8 9 7 10 29 11 30 31 32 33 34 35 36 12 37 13 14 38 39 40 41 42 43 16 17 44 18 19 20 45 21 46 22 22 47 48 24 25 26 49 27 50 28 51 28 52 53 1 1 2 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 6 5 7 10 29 3 1 7 5 6 11 30 3 1 15 1 16 17 44 3 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 5.4641 4.5981 2.866 2.866 6.8301 7.3301 6.3301 7.6962 5.9641 8.1962 5.4641 9.0622 9.9282 9.0622 4.5981 4.5981 3.732 3.732 5.4641 3.732 5.4641 4.5981 2.866 2 3.732 2 3.732 2.866 7.7685 5.8917 8.0062 8.2331 7.3862 6.2741 5.4272 5.6541 8.1962 9.6182 10.4651 10.2382 9.6822 9.0622 8.4422 4.5981 3.1951 6.001 6.001 4.5981 1.4631 4.269 1.4631 4.269 2.866 1.817 3.317 -1.683 2.317 4.183 3.317 3.317 4.683 4.683 2.817 2.817 3.317 2.817 4.317 1.317 0.317 1.817 -0.183 -0.183 -1.183 -1.183 -1.683 -2.683 -3.183 -3.183 -4.183 -4.183 -4.683 3.7554 3.7554 4.1461 4.993 5.22 5.22 4.993 4.1461 2.197 2.28 2.507 3.3539 4.317 4.937 4.317 1.937 0.127 0.127 -1.493 -2.303 -2.873 -2.873 -4.493 -4.493 -5.303 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 6 7 15 16 16 18 19 20 21 23 23 24 25 26 27 10 11 17 18 19 20 21 22 22 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 634 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 00000371E07A3000000000000000000000001800000000000000306000000000000000014000001E00000000000F14A19802320E80000400980620D208000208002020000888010608880CA63284311A823820A4C01108A80FC8C0B00F80000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxylic acid [cyano-(3-phenoxyphenyl)methyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid [cyano-(3-phenoxyphenyl)methyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FJDPATXIBIBRIM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.18344366 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H25NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)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 2021.10.14 375.18344366 28 3 0 3 0 0 0 0 1 -1