54721015 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 8 8 8 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 10 41 9 6 9 11 5 9 10 8 24 25 7 13 10 15 12 26 27 14 28 29 18 30 31 16 32 19 20 17 33 17 34 35 36 37 38 21 39 22 40 23 42 23 43 44 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 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 5.5321 6.3981 3.8 3.8 6.3981 5.5321 4.666 4.666 7.2641 2.9061 5.5321 2.9061 2 2 7.2641 5.5321 6.3981 6.3981 7.2641 7.2641 6.6101 7.0087 6.186 5.7875 4.0555 4.454 7.4762 7.8747 2.9132 2.9132 1.4643 1.4643 7.8841 7.2641 6.6441 4.9951 6.3981 4.1291 6.3981 7.801 7.801 2.25 -0.75 -0.75 0.75 1.25 -0.25 0.75 2.25 -0.25 1.25 -1.75 2.75 -0.7847 -2.25 1.2847 -0.2708 0.7708 3.75 -3.25 -1.75 -3.75 -2.25 -3.25 0.6674 1.3577 2.8326 2.1423 -1.6423 -2.3326 2.1674 2.8577 -1.4046 1.9046 -0.5829 1.0829 3.75 4.37 3.75 -3.56 -1.13 2.56 -4.37 -1.94 -3.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 7 7 13 14 14 15 16 19 20 21 22 6 9 9 10 7 13 10 15 16 19 20 17 17 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 451 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3000000000000000000000000000000000000000306080000000000000814000001E00000800000C0CC1980432C083000200880225525000820000212200088801086CC8082632C0919184700866C601C8D90798C8200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-benzyl-3-butyl-4-hydroxy-quinolin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-4-hydroxy-1-(phenylmethyl)-2-quinolinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-benzyl-3-butyl-4-hydroxyquinolin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-benzyl-3-butyl-4-hydroxyquinolin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-4-oxidanyl-1-(phenylmethyl)quinolin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-benzyl-3-butyl-4-hydroxy-carbostyril InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H21NO2/c1-2-3-11-17-19(22)16-12-7-8-13-18(16)21(20(17)23)14-15-9-5-4-6-10-15/h4-10,12-13,22H,2-3,11,14H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UGORMPYEOUOURD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.157228913 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H21NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1=C(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1=C(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.157228913 23 0 0 0 0 0 0 0 1 -1