160134 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 17 8 8 8 8 7 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 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 7 15 9 10 10 14 14 18 19 10 12 13 9 11 23 24 25 26 14 27 28 29 30 31 32 33 34 16 17 20 35 21 36 37 38 39 40 41 42 22 43 22 44 1 1 1 1 1 2 2 1 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 1 1 1 1 1 1 2 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 2.866 2.866 4.5981 5.4641 5.4641 7.1962 3.732 5.4641 5.4641 4.5981 6.3301 3.232 4.232 6.3301 2.866 2 3.732 7.1962 8.0622 2 3.732 2.866 5.252 4.8535 5.6762 6.0747 6.5422 6.9407 3.769 2.922 2.6951 3.6951 4.542 4.769 1.4631 4.269 7.8162 7.1962 6.5762 7.7522 8.5991 8.3722 1.4631 4.269 -5.25 -1.25 0.75 -0.75 4.25 4.25 -0.75 2.25 1.25 -0.25 2.75 0.116 -1.616 3.75 -2.25 -2.75 -2.75 5.25 3.75 -3.75 -3.75 -4.25 2.8326 2.1423 0.6674 1.3577 2.1674 2.8577 0.426 0.653 -0.194 -1.926 -2.153 -1.306 -2.44 -2.44 5.25 5.87 5.25 3.2131 3.44 4.2869 -4.06 -4.06 8 8 8 8 8 8 15 15 16 17 20 21 16 17 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 376 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 00000371E07A3800040000000000000000000000000000000000300000000000000000010000001E02000000000C46A19026320E83000400880021D218020208002025000888014E0A880D263285B31E863820A4C2110AA807A240000000200000000000000040000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(dimethylamino)-4-oxo-butyl] 2-(4-chlorophenoxy)-2-methyl-propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenoxy)-2-methylpropanoic acid [4-(dimethylamino)-4-oxobutyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(dimethylamino)-4-oxobutyl] 2-(4-chlorophenoxy)-2-methylpropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(dimethylamino)-4-oxobutyl] 2-(4-chlorophenoxy)-2-methylpropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(dimethylamino)-4-oxidanylidene-butyl] 2-(4-chloranylphenoxy)-2-methyl-propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenoxy)-2-methyl-propionic acid [4-(dimethylamino)-4-keto-butyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(20)21-11-5-6-14(19)18(3)4/h7-10H,5-6,11H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CXQGFLBVUNUQIA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.1237359 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H22ClNO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.80 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C(=O)OCCCC(=O)N(C)C)OC1=CC=C(C=C1)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C(=O)OCCCC(=O)N(C)C)OC1=CC=C(C=C1)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.1237359 22 0 0 0 0 0 0 0 1 1