54715991 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 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 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 23 23 24 24 25 9 44 8 7 8 13 5 6 26 27 8 9 12 28 29 10 11 11 14 15 30 16 31 32 17 18 19 20 21 33 34 35 36 23 37 24 38 22 39 40 41 42 22 43 45 25 46 25 47 48 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 46 47 48 5.4641 7.1962 5.4641 7.1962 6.3301 7.1962 4.5981 6.3301 5.4641 3.732 4.5981 8.0622 5.4641 2.866 3.732 8.0622 6.3301 4.5981 2 2.866 2.866 2 6.3301 4.5981 5.4641 7.4082 7.8067 6.9841 6.5856 4.0611 8.2742 8.6728 4.269 8.6822 8.0622 7.4422 6.8671 4.0611 1.4631 3.486 2.866 2.246 2.866 4.9272 1.4631 6.8671 4.0611 5.4641 2.25 -0.75 -0.75 1.25 0.75 2.25 -0.25 -0.25 1.25 -0.75 0.75 2.75 -1.75 -0.25 -1.75 3.75 -2.25 -2.25 -0.75 0.75 -2.25 -1.75 -3.25 -3.25 -3.75 0.6674 1.3577 2.8326 2.1423 1.06 2.1674 2.8577 -2.06 3.75 4.37 3.75 -1.94 -1.94 -0.44 0.75 1.37 0.75 -2.87 2.56 -2.06 -3.56 -3.56 -4.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 7 9 10 10 13 13 14 15 17 18 19 21 23 24 7 8 8 9 11 11 14 15 17 18 19 21 23 24 22 22 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 542 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3000000000000000000000000000000000000000306080000000000000014000001E00000800000C0C81980032C0830002008802255250008200002122000888010064C8082432C09191843008608400C8D9071888800E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-butyl-4-hydroxy-6-(o-tolyl)-1-phenyl-pyridin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-butyl-4-hydroxy-6-(2-methylphenyl)-1-phenyl-2-pyridinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-butyl-4-hydroxy-6-(2-methylphenyl)-1-phenylpyridin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-butyl-4-hydroxy-6-(2-methylphenyl)-1-phenylpyridin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-butyl-6-(2-methylphenyl)-4-oxidanyl-1-phenyl-pyridin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-butyl-4-hydroxy-6-(o-tolyl)-1-phenyl-2-pyridone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23NO2/c1-3-4-13-19-21(24)15-20(18-14-9-8-10-16(18)2)23(22(19)25)17-11-6-5-7-12-17/h5-12,14-15,24H,3-4,13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SWJJZWBGCDPLDQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.172878976 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=C(C=C(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=C(C=C(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.172878976 25 0 0 0 0 0 0 0 1 -1