54705557 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 8 8 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 11 13 13 14 14 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 22 23 12 41 9 4 6 9 5 24 25 7 26 27 8 13 11 28 29 12 15 10 12 14 16 30 31 17 32 19 20 18 33 34 35 36 18 37 38 21 39 22 40 23 42 23 43 44 1 1 2 1 1 1 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 42 43 44 4.666 6.3981 4.666 4.666 3.8 3.8 3.8 3.8 5.5321 5.5321 2.934 4.666 2.9061 6.3981 2.9061 2.934 2 2 7.2641 6.3981 8.1301 7.2641 8.1301 4.8781 5.2766 3.588 3.1894 4.0121 4.4106 2.7219 2.3234 2.9132 2.9132 2.314 2.934 3.554 1.4643 1.4643 7.2641 5.8612 4.1291 8.6671 7.2641 8.6671 3.25 0.25 0.25 -0.75 -1.25 0.75 -2.25 1.75 0.75 1.75 -2.75 2.25 0.2153 2.25 2.2847 -3.75 0.7292 1.7708 1.75 3.25 2.25 3.75 3.25 -1.3326 -0.6423 -0.6674 -1.3577 -2.8326 -2.1423 -2.1674 -2.8577 -0.4046 2.9046 -3.75 -4.37 -3.75 0.4171 2.0829 1.13 3.56 3.56 1.94 4.37 3.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 8 8 9 10 13 14 14 15 17 19 20 21 22 6 9 8 13 12 15 10 12 17 19 20 18 18 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 451 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 5 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 4-hydroxy-1-pentyl-3-phenyl-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-pentyl-3-phenyl-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-pentyl-3-phenylquinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-pentyl-3-phenylquinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxidanyl-1-pentyl-3-phenyl-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-amyl-4-hydroxy-3-phenyl-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H21NO2/c1-2-3-9-14-21-17-13-8-7-12-16(17)19(22)18(20(21)23)15-10-5-4-6-11-15/h4-8,10-13,22H,2-3,9,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OTRLGLWLONWXKG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.157228913 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H21NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCN1C2=CC=CC=C2C(=C(C1=O)C3=CC=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCN1C2=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 2021.10.14 307.157228913 23 0 0 0 0 0 0 0 1 -1