3347 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 17 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 14 15 15 16 16 17 17 19 19 20 20 21 23 23 24 25 25 26 26 27 27 28 28 29 29 30 18 11 14 11 21 25 22 7 8 11 31 9 10 32 12 13 33 34 35 36 37 38 15 39 16 40 17 22 41 18 42 18 43 19 20 21 44 23 45 24 24 46 47 26 27 28 48 29 49 30 50 30 51 52 1 1 1 2 1 1 3 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 7 8 11 31 3 1 14 2 17 22 41 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 6.3301 5.4641 4.5981 2.866 2.866 6.3301 7.1962 6.3301 8.0622 7.1962 5.4641 7.1962 5.4641 4.5981 7.1962 5.4641 4.5981 6.3301 3.732 5.4641 3.732 3.732 5.4641 4.5981 2.866 2 3.732 2 3.732 2.866 5.7932 6.6592 8.3722 8.5991 7.7522 6.5762 7.1962 7.8162 7.7331 4.9272 4.5981 7.7331 4.9272 3.1951 6.001 6.001 4.5981 1.4631 4.269 1.4631 4.269 2.866 6 0.5 2 -3 1 2 1.5 3 2 0.5 1.5 3.5 3.5 0 4.5 4.5 -1 5 -1.5 -1.5 -2.5 0.5 -2.5 -3 -4 -4.5 -4.5 -5.5 -5.5 -6 2.31 1.19 1.4631 2.31 2.5369 0.5 -0.12 0.5 3.19 3.19 0.62 4.81 4.81 -1.19 -1.19 -2.81 -3.62 -4.19 -4.19 -5.81 -5.81 -6.62 3 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 12 13 14 15 16 17 17 19 20 21 23 25 25 26 27 28 29 7 12 13 15 16 22 18 18 19 20 21 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 2021.10.14 586 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000400000000000000000000000000000000003060C0000000000000015000001E02000000000D16A19822320E80000400980620D20800020800202500088801060A880CA63285371A823820A4C01108A80FC8C8F08E84000100000000000800020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [cyano-(3-phenoxyphenyl)methyl] 2-(4-chlorophenyl)-3-methyl-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-3-methylbutanoic 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-(4-chlorophenyl)-3-methylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [cyano-(3-phenoxyphenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [cyano-(3-phenoxyphenyl)methyl] 2-(4-chlorophenyl)-3-methyl-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-3-methyl-butyric acid [cyano-(3-phenoxyphenyl)methyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NYPJDWWKZLNGGM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.1288213 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H22ClNO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 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 2021.10.14 419.1288213 30 2 0 2 0 0 0 0 1 -1