54687410 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 5 5 5 6 6 6 7 7 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 9 38 8 4 6 8 7 12 8 9 10 11 23 24 9 13 14 25 26 15 27 28 16 29 17 30 18 19 31 32 33 17 34 35 20 36 21 37 22 39 22 40 41 1 1 2 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 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 3.8 5.5321 4.666 3.8 5.5321 4.666 6.3981 3.8 2.9061 2.9061 7.2641 3.8 2 2 7.2641 8.1301 8.1301 8.9962 8.9962 4.8781 5.2766 6.7966 5.9996 3.588 3.1894 2.9132 2.9132 3.18 3.8 4.42 1.4643 1.4643 6.7272 8.1301 4.1291 8.1301 9.5331 9.5331 2.595 -0.405 -0.405 0.095 1.095 -1.405 1.095 0.095 1.595 1.595 -1.905 -0.4397 1.6297 1.095 -2.905 0.0742 1.1158 0.095 1.595 -0.405 1.095 0.095 -1.9876 -1.2973 2.07 2.07 -1.3224 -2.0127 -1.0596 2.2496 -2.905 -3.525 -2.905 -0.2379 1.4279 -0.215 2.215 2.905 -1.025 1.405 -0.215 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 7 7 12 13 14 14 16 18 19 20 21 4 8 7 12 8 9 9 13 16 17 18 19 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 00000371E07A3000000000000000000000000000000000000000306080000000000000814000001E00000800000C0CC1980432C083000200880225525000820000212200088801086CC8082632C0919184700866C601C8D90798C8A08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-4-hydroxy-1-propyl-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-(phenylmethyl)-1-propyl-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-4-hydroxy-1-propylquinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-4-hydroxy-1-propylquinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxidanyl-3-(phenylmethyl)-1-propyl-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-4-hydroxy-1-propyl-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H19NO2/c1-2-12-20-17-11-7-6-10-15(17)18(21)16(19(20)22)13-14-8-4-3-5-9-14/h3-11,21H,2,12-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KLOCVDUGNIGCCY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 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 CCCN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN1C2=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 2021.10.14 293.141578849 22 0 0 0 0 0 0 0 1 -1