54693277 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 50 17 17 8 8 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 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 15 16 16 17 18 18 19 19 20 21 21 23 24 24 25 25 26 26 28 28 28 29 29 29 23 27 11 15 44 20 28 22 29 8 11 14 9 30 31 12 32 33 11 13 15 18 19 16 34 35 17 36 17 23 24 37 20 38 21 39 22 22 40 25 26 41 27 42 27 43 45 46 47 48 49 50 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 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 49 50 2 3.732 3.732 5.4641 4.5981 6.3301 5.4641 5.4641 6.3301 4.5981 4.5981 6.3301 3.732 6.3301 5.4641 3.732 6.3301 5.4641 7.1962 5.4641 7.1962 6.3301 2.866 4.5981 2.866 4.5981 3.732 4.5981 7.1962 4.8535 5.252 6.9407 6.5422 3.1215 3.52 6.8671 6.8671 4.9272 7.7331 7.7331 5.135 2.3291 5.135 6.001 3.9781 4.5981 5.2181 6.8862 7.7331 7.5062 3 6 0 3 -4.5 -5.5 0 -1 -1.5 1.5 0.5 -2.5 2 0.5 2 3 1.5 -3 -3 -4 -4 -4.5 3.5 3.5 4.5 4.5 5 -5.5 -6 -0.8923 -1.5826 -1.6077 -0.9174 2.1077 1.4174 0.19 1.81 -2.69 -2.69 -4.31 3.19 4.81 4.81 3.31 -5.5 -6.12 -5.5 -6.5369 -6.31 -5.4631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 10 12 12 14 15 16 16 18 19 20 21 23 24 25 26 11 14 11 15 18 19 17 17 23 24 20 21 22 22 25 26 27 27 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 638 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3800060000000000000000000000000000000000306080000000000000014000001E02000800000C06C198263206830006008802215650008208002027000888010E8AC80D263285B31B84302224C6118AB90798D8B28E24000100008140004800020001028000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(2,4-dichlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-pyridin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(2,4-dichlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-pyridinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(2,4-dichlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyridin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(2,4-dichlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyridin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(2,4-dichlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxidanyl-pyridin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dichlorobenzyl)-1-homoveratryl-4-hydroxy-2-pyridone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H21Cl2NO4/c1-28-20-6-3-14(11-21(20)29-2)7-9-25-10-8-19(26)17(22(25)27)12-15-4-5-16(23)13-18(15)24/h3-6,8,10-11,13,26H,7,9,12H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GIEKIADPXASALH-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 2021.05.07 433.0847635 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H21Cl2NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C(C=C1)CCN2C=CC(=C(C2=O)CC3=C(C=C(C=C3)Cl)Cl)O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C(C=C1)CCN2C=CC(=C(C2=O)CC3=C(C=C(C=C3)Cl)Cl)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 59 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.0847635 29 0 0 0 0 0 0 0 1 -1