54687591 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 17 17 9 8 8 7 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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 16 24 25 11 39 10 8 10 14 9 10 11 12 26 27 13 28 29 15 16 17 18 19 15 30 31 20 21 32 22 33 23 34 24 35 24 36 25 37 25 38 1 1 1 1 1 2 1 1 1 1 1 2 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 2 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 6.3301 8.0622 2.866 4.5981 2.866 4.5981 3.732 4.5981 2.866 3.732 4.5981 5.4641 2.866 5.4641 5.4641 6.3301 5.4641 2 3.732 7.1962 6.3301 2 3.732 7.1962 2.866 3.9875 4.386 2.2554 2.654 6.001 6.001 4.9272 1.4631 4.269 7.7331 6.3301 1.4631 4.269 5.135 -1.5 -4.5 4.5 1.5 -1.5 -1.5 0 -2.5 0.5 -1 0.5 -3 1.5 -1 0 -2.5 -4 2 2 -3 -4.5 3 3 -4 3.5 -2.3923 -3.0826 0.6077 -0.0826 -1.31 0.31 -4.31 1.69 1.69 -2.69 -5.12 3.31 3.31 1.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 11 12 12 13 13 14 16 17 18 19 20 21 22 23 10 14 10 11 15 16 17 18 19 15 20 21 22 23 24 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 558 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371C07A3100060000000000000000000000000000000000306080000000000000014000001F02000800000C06C1982C3000830002008802215650008200002027000888010806C80824328193118420086086008899071888808E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxy-pyridin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxy-2-pyridinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypyridin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypyridin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-oxidanyl-pyridin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,4-dichlorobenzyl)-3-(4-fluorobenzyl)-4-hydroxy-2-pyridone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H14Cl2FNO2/c20-14-4-3-13(17(21)10-14)11-23-8-7-18(24)16(19(23)25)9-12-1-5-15(22)6-2-12/h1-8,10,24H,9,11H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MAEWBHPRDHUYOQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 377.0385622 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H14Cl2FNO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CC2=C(C=CN(C2=O)CC3=C(C=C(C=C3)Cl)Cl)O)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CC2=C(C=CN(C2=O)CC3=C(C=C(C=C3)Cl)Cl)O)F 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 2021.10.14 377.0385622 25 0 0 0 0 0 0 0 1 -1