54705814 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 49 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 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 5 5 5 6 6 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 7 40 8 4 8 11 6 10 7 8 9 7 13 12 29 30 14 15 16 17 18 19 31 32 33 20 34 21 35 22 36 23 37 26 38 27 39 24 41 24 42 25 43 25 44 45 48 28 46 28 47 49 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 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 46 47 48 49 5.4641 7.1962 5.4641 4.5981 6.3301 4.5981 5.4641 6.3301 7.1962 3.732 5.4641 7.1962 3.732 3.732 2.866 6.3301 4.5981 6.3301 8.0622 2.866 2 6.3301 4.5981 2 5.4641 6.3301 8.0622 7.1962 7.4082 7.8067 4.042 3.1951 3.422 4.269 2.866 6.8671 4.0611 5.7932 8.5991 4.9272 2.866 1.4631 6.8671 4.0611 1.4631 5.7932 8.5991 5.4641 7.1962 2 -1 -1 -0.5 0.5 0.5 1 -0.5 1 -1 -2 2 1 -2 -0.5 -2.5 -2.5 2.5 2.5 -2.5 -1 -3.5 -3.5 -2 -4 3.5 3.5 4 0.4174 1.1077 1.5369 1.31 0.4631 -2.31 0.12 -2.19 -2.19 2.19 2.19 2.31 -3.12 -0.69 -3.81 -3.81 -2.31 3.81 3.81 -4.62 4.62 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 5 6 10 10 11 11 12 12 14 15 16 17 18 19 20 21 22 23 26 27 4 8 6 7 8 7 14 15 16 17 18 19 20 21 22 23 26 27 24 24 25 25 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 629 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000000000000003060C1000000000000015000001E00000800000C0C81980032C0830002008802255250008200002122000888010064C8082432C09191847008608400C8D9071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-4-hydroxy-5-methyl-1,6-diphenyl-pyridin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-5-methyl-1,6-diphenyl-3-(phenylmethyl)-2-pyridinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-4-oxidanyl-1,6-diphenyl-3-(phenylmethyl)pyridin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-4-hydroxy-5-methyl-1,6-diphenyl-2-pyridone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H21NO2/c1-18-23(20-13-7-3-8-14-20)26(21-15-9-4-10-16-21)25(28)22(24(18)27)17-19-11-5-2-6-12-19/h2-16,27H,17H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HKCMLIJNXQZRHR-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 2021.10.14 367.157228913 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H21NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 367.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N(C(=O)C(=C1O)CC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N(C(=O)C(=C1O)CC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 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 2021.10.14 367.157228913 28 0 0 0 0 0 0 0 1 -1