54679808 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 17 8 8 7 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 2 2 3 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 10 13 39 11 6 11 14 6 7 8 9 10 26 27 28 29 30 31 32 33 34 13 12 13 15 16 17 18 19 20 35 21 36 23 37 24 38 22 40 22 41 42 25 43 25 44 45 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 40 41 42 43 44 45 7.1962 5.4641 3.732 5.4641 7.1962 6.3301 8.0622 7.6962 6.6962 6.3301 4.5981 4.5981 5.4641 5.4641 3.732 4.5981 6.3301 3.732 2.866 4.5981 6.3301 5.4641 2.866 2 2 7.7522 8.5991 8.3722 8.2331 8.0062 7.1592 6.1592 6.3862 7.2331 4.0611 6.8671 4.269 2.866 6.001 4.0611 6.8671 5.4641 2.866 1.4631 1.4631 1.75 2.75 -0.25 -0.25 -0.25 0.25 -0.75 0.616 -1.116 1.25 0.25 1.25 1.75 -1.25 1.75 -1.75 -1.75 2.75 1.25 -2.75 -2.75 -3.25 3.25 1.75 2.75 -1.2869 -1.06 -0.2131 0.306 1.153 0.926 -0.806 -1.653 -1.426 -1.44 -1.44 3.06 0.63 3.06 -3.06 -3.06 -3.87 3.87 1.44 3.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 10 11 12 14 14 15 15 16 17 18 19 20 21 23 24 6 11 10 13 12 13 16 17 18 19 20 21 23 24 22 22 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 588 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000040000000000000000000000000000000000306080000000000000014000001E02000800000E0E81980032C0830002008802255250008200002122000888010065C8082432C09591843008608400C8D9071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-tert-butyl-5-chloro-4-hydroxy-1,3-diphenyl-pyridin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-tert-butyl-5-chloro-4-hydroxy-1,3-diphenyl-2-pyridinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-<I>tert</I>-butyl-5-chloro-4-hydroxy-1,3-diphenylpyridin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-tert-butyl-5-chloro-4-hydroxy-1,3-diphenylpyridin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-tert-butyl-5-chloranyl-4-oxidanyl-1,3-diphenyl-pyridin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-tert-butyl-5-chloro-4-hydroxy-1,3-diphenyl-2-pyridone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H20ClNO2/c1-21(2,3)19-17(22)18(24)16(14-10-6-4-7-11-14)20(25)23(19)15-12-8-5-9-13-15/h4-13,24H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SXCMNKSDLJDFTB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.1182566 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H20ClNO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=C(C(=C(C(=O)N1C2=CC=CC=C2)C3=CC=CC=C3)O)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=C(C(=C(C(=O)N1C2=CC=CC=C2)C3=CC=CC=C3)O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.1182566 25 0 0 0 0 0 0 0 1 3