54705705 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 5 5 5 6 6 7 7 7 8 8 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 9 42 10 6 10 13 5 9 10 7 26 27 8 12 11 28 29 9 14 15 30 31 16 17 18 19 32 33 34 35 36 37 20 38 21 39 22 40 23 41 24 43 24 44 25 45 25 46 47 48 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 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 46 47 48 5.4641 7.1962 5.4641 6.3301 7.1962 4.5981 7.1962 4.5981 5.4641 6.3301 8.0622 3.732 5.4641 3.732 8.0622 2.866 3.732 4.5981 6.3301 2 2.866 4.5981 6.3301 2 5.4641 7.4082 7.8067 6.9841 6.5856 8.2742 8.6728 4.042 3.1951 3.422 8.6822 8.0622 7.4422 2.866 4.269 4.0611 6.8671 4.9272 1.4631 2.866 4.0611 6.8671 1.4631 5.4641 2.25 -0.75 -0.75 0.75 1.25 -0.25 2.25 0.75 1.25 -0.25 2.75 -0.75 -1.75 1.25 3.75 -0.25 -1.75 -2.25 -2.25 -0.75 -2.25 -3.25 -3.25 -1.75 -3.75 0.6674 1.3577 2.8326 2.1423 2.1674 2.8577 1.7869 1.56 0.7131 3.75 4.37 3.75 0.37 -2.06 -1.94 -1.94 2.56 -0.44 -2.87 -3.56 -3.56 -2.06 -4.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 8 12 12 13 13 16 17 18 19 20 21 22 23 6 10 9 10 8 9 16 17 18 19 20 21 22 23 24 24 25 25 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 548 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3000000000000000000000000000000000000000306080000000000000014000001E00000800000C0C81980032C0830002008802255250008200002122000888010064C8082432C09191847008608400C8D9071888000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-4-hydroxy-5-methyl-1,6-diphenyl-pyridin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-4-hydroxy-5-methyl-1,6-diphenyl-2-pyridinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-5-methyl-4-oxidanyl-1,6-diphenyl-pyridin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-4-hydroxy-5-methyl-1,6-diphenyl-2-pyridone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H23NO2/c1-3-4-15-19-21(24)16(2)20(17-11-7-5-8-12-17)23(22(19)25)18-13-9-6-10-14-18/h5-14,24H,3-4,15H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MOTHHHBIZOYWFX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.8 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 2019.06.18 C22H23NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1=C(C(=C(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1=C(C(=C(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 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