54690075 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 6 6 6 7 7 7 8 8 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 10 41 9 4 5 9 7 24 25 8 13 9 10 11 12 26 27 10 14 15 28 29 17 30 31 16 32 18 33 19 20 18 34 35 36 37 38 21 39 22 40 23 42 23 43 44 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 4.666 3.8 5.5321 3.8 3.8 5.5321 4.666 6.3981 3.8 2.9061 2.9061 7.2641 2 2.934 2 8.1301 7.2641 8.9962 8.1301 8.9962 4.8781 5.2766 3.588 3.1894 6.7966 5.9996 4.0121 4.4106 2.9132 2.9132 1.4643 2.624 2.397 3.244 1.4643 8.1301 6.7272 4.1291 9.5331 8.1301 9.5331 2.845 -0.155 -0.155 -1.155 0.345 1.345 -1.655 1.345 0.345 1.845 1.845 -2.655 -0.1897 1.8797 1.345 0.3242 -3.155 1.3658 1.845 0.345 1.345 -0.155 0.345 -1.7376 -1.0473 -1.0724 -1.7627 2.32 2.32 -3.2376 -2.5473 -0.8096 2.4996 0.0121 -2.6181 -3.465 -3.6919 1.6779 2.465 0.035 3.155 1.655 -0.775 0.035 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 6 8 8 13 14 15 15 16 19 20 21 22 5 9 8 13 9 10 10 14 16 18 19 20 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 00000371E07A3000000000000000000000000000000000000000306080000000000000814000001E00000800000C0CC1980432C083000200880225525000820000212200088801086CC8082632C0919184700866C601C8D90798C8A08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-1-butyl-4-hydroxy-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-(phenylmethyl)-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-1-butyl-4-hydroxyquinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-1-butyl-4-hydroxyquinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-4-oxidanyl-3-(phenylmethyl)quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-1-butyl-4-hydroxy-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H21NO2/c1-2-3-13-21-18-12-8-7-11-16(18)19(22)17(20(21)23)14-15-9-5-4-6-10-15/h4-12,22H,2-3,13-14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VIUNESMLZNZSGV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 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 CCCCN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN1C2=CC=CC=C2C(=C(C1=O)CC3=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