54683784 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 11 11 11 12 12 13 13 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 25 25 9 34 10 14 6 10 11 14 17 32 7 12 9 13 9 10 14 18 26 27 15 28 16 29 16 30 31 19 20 25 33 21 22 23 35 24 36 37 38 39 24 40 41 42 43 1 1 2 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 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 4.666 6.3981 6.3981 4.666 7.2641 3.8 3.8 5.5321 4.666 5.5321 4.666 2.9061 2.9061 6.3981 2 2 8.1301 5.5321 8.9962 8.1301 9.8622 8.9962 8.9962 9.8622 5.5321 4.0555 4.454 2.9132 2.9132 1.4643 1.4643 7.2641 6.069 4.1291 7.5932 10.3991 8.3762 8.9962 9.6162 8.9962 10.3991 4.9951 6.069 2.5 -0.5 2.5 -0.5 1 0 1 1 1.5 0 -1.5 -0.5347 1.5347 1.5 -0.0208 1.0208 1.5 -2 1 2.5 1.5 -0 3 2.5 -3 -1.3923 -2.0826 -1.1546 2.1546 -0.3329 1.3329 0.38 -1.69 2.81 2.81 1.19 -0 -0.62 -0 3.62 2.81 -3.31 -3.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 7 8 8 12 13 15 17 17 19 20 21 23 6 10 7 12 9 13 9 10 15 16 16 19 20 21 23 24 24 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 584 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000000000000000000000000000000000000000306080000000000000814000001E00100800000C0CC1980432C083C00200880225525000820000212200088801086CC808262AC8D19184700866D601C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-allyl-4-hydroxy-N-(o-tolyl)-2-oxo-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-N-(2-methylphenyl)-2-oxo-1-prop-2-enyl-3-quinolinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-<I>N</I>-(2-methylphenyl)-2-oxo-1-prop-2-enylquinoline-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-N-(2-methylphenyl)-2-oxo-1-prop-2-enylquinoline-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-methylphenyl)-4-oxidanyl-2-oxidanylidene-1-prop-2-enyl-quinoline-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-allyl-4-hydroxy-2-keto-N-(o-tolyl)quinoline-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H18N2O3/c1-3-12-22-16-11-7-5-9-14(16)18(23)17(20(22)25)19(24)21-15-10-6-4-8-13(15)2/h3-11,23H,1,12H2,2H3,(H,21,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DBCRYXNHAAOSIN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.13174244 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H18N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1NC(=O)C2=C(C3=CC=CC=C3N(C2=O)CC=C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1NC(=O)C2=C(C3=CC=CC=C3N(C2=O)CC=C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 69.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.13174244 25 0 0 0 0 0 0 0 1 -1