54705698 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 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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 9 39 8 7 8 12 5 6 25 26 8 9 10 27 28 11 13 11 14 29 30 31 15 16 17 18 32 33 34 19 35 20 36 21 37 22 38 23 40 23 41 24 42 24 43 44 45 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 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 5.4641 7.1962 5.4641 7.1962 6.3301 7.1962 4.5981 6.3301 5.4641 8.0622 4.5981 5.4641 3.732 8.0622 6.3301 4.5981 3.732 2.866 6.3301 4.5981 2.866 2 5.4641 2 7.4082 7.8067 6.9841 6.5856 8.2742 8.6728 4.0611 8.6822 8.0622 7.4422 6.8671 4.0611 4.269 2.866 4.9272 6.8671 4.0611 2.866 1.4631 5.4641 1.4631 2.25 -0.75 -0.75 1.25 0.75 2.25 -0.25 -0.25 1.25 2.75 0.75 -1.75 -0.75 3.75 -2.25 -2.25 -1.75 -0.25 -3.25 -3.25 -2.25 -0.75 -3.75 -1.75 0.6674 1.3577 2.8326 2.1423 2.1674 2.8577 1.06 3.75 4.37 3.75 -1.94 -1.94 -2.06 0.37 2.56 -3.56 -3.56 -2.87 -0.44 -4.37 -2.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 7 9 12 12 13 13 15 16 17 18 19 20 21 22 7 8 8 9 11 11 15 16 17 18 19 20 21 22 23 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 508 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000000000000000000000000000000000000000306080000000000000014000001E00000800000C0C81980032C0830002008802255250008200002122000888010064C8082432C09191843008608400C8D9071888000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butyl-4-hydroxy-1,6-diphenyl-pyridin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butyl-4-hydroxy-1,6-diphenyl-2-pyridinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butyl-4-hydroxy-1,6-diphenylpyridin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butyl-4-hydroxy-1,6-diphenylpyridin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butyl-4-oxidanyl-1,6-diphenyl-pyridin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butyl-4-hydroxy-1,6-diphenyl-2-pyridone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H21NO2/c1-2-3-14-18-20(23)15-19(16-10-6-4-7-11-16)22(21(18)24)17-12-8-5-9-13-17/h4-13,15,23H,2-3,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OXLFLCKEJWGIIJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.157228913 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H21NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=C(C=C(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=C(C=C(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O 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 2021.10.14 319.157228913 24 0 0 0 0 0 0 0 1 -1