54684103 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 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 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 10 38 8 4 5 8 6 23 24 7 12 11 25 26 10 14 9 10 13 15 27 28 16 29 18 19 17 30 31 32 33 17 34 35 20 36 21 37 22 39 22 40 41 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 4.666 6.3981 4.666 4.666 3.8 3.8 3.8 5.5321 5.5321 4.666 3.8 2.9061 6.3981 2.9061 2.934 2 2 6.3981 7.2641 7.2641 8.1301 8.1301 4.8781 5.2766 3.588 3.1894 4.0121 4.4106 2.9132 2.9132 2.624 2.397 3.244 1.4643 1.4643 5.8612 7.2641 4.1291 7.2641 8.6671 8.6671 2.75 -0.25 -0.25 -1.25 0.25 -1.75 1.25 0.25 1.25 1.75 -2.75 -0.2847 1.75 1.7847 -3.25 0.2292 1.2708 2.75 1.25 3.25 1.75 2.75 -1.8326 -1.1423 -1.1674 -1.8577 -3.3326 -2.6423 -0.9046 2.4046 -2.7131 -3.56 -3.7869 -0.0829 1.5829 3.06 0.63 3.06 3.87 1.44 3.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 7 7 8 9 12 13 13 14 16 18 19 20 21 5 8 7 12 10 14 9 10 16 18 19 17 17 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 437 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 00000371E07A3000000000000000000000000000000000000000306080000000000000814000001E00000800000C0CC1980432C083000200880225525000820000212200088801086CC8082632C0959184700866C601C8D90798C8A08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-4-hydroxy-3-phenyl-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-4-hydroxy-3-phenyl-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-4-hydroxy-3-phenylquinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-4-hydroxy-3-phenylquinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-4-oxidanyl-3-phenyl-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-4-hydroxy-3-phenyl-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H19NO2/c1-2-3-13-20-16-12-8-7-11-15(16)18(21)17(19(20)22)14-9-5-4-6-10-14/h4-12,21H,2-3,13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BITGZPFCMXYHLN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.141578849 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H19NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN1C2=CC=CC=C2C(=C(C1=O)C3=CC=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN1C2=CC=CC=C2C(=C(C1=O)C3=CC=CC=C3)O 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 2021.10.14 293.141578849 22 0 0 0 0 0 0 0 1 -1