68984097 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 45 46 47 48 49 50 51 52 8 8 8 8 8 7 7 6 6 6 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 1 2 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 14 14 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 23 24 25 26 26 27 28 28 29 30 30 30 14 21 22 24 12 13 25 30 8 12 13 15 22 15 31 32 14 17 18 33 11 12 19 13 20 34 35 24 22 23 28 36 37 38 39 40 41 26 42 27 43 23 25 44 45 29 27 46 47 29 48 49 50 51 52 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 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 45 46 47 48 49 50 51 52 8.5073 7.9643 4.9889 4.9889 6.6802 5.2619 6.3551 6.2619 10.2298 3.732 3.732 4.6783 4.6783 9.4208 6.7619 6.9938 11.1434 10.1253 2.866 2.866 7.6982 7.0983 7.8028 7.7564 6.7847 2 2 6.0802 5.9757 5.7666 6.8445 6.1542 9.6634 9.8668 9.0741 11.3955 11.7098 10.8912 9.5087 10.0605 10.7419 2.866 2.866 8.3692 8.1713 1.4631 1.4631 5.5786 5.4093 5.5144 5.2002 6.0188 -3.0742 0.5904 0.7839 4.2944 -3.8876 2.5391 0.7596 2.5391 -3.2552 2.0391 3.0391 1.7344 3.3439 -2.6674 1.6731 -0.9041 -2.8485 -4.2498 1.5391 3.5391 -2.4864 0.0904 -1.4919 1.5686 -2.8931 2.0391 3.0391 -1.3108 -2.3053 -4.2944 2.7512 3.1497 -3.5074 -2.2367 -2.1534 -3.4149 -2.5963 -2.2821 -4.1849 -4.8664 -4.3146 0.9191 4.1591 -1.2397 2.0293 1.7291 3.3491 -0.9464 -2.5575 -3.728 -4.5466 -4.8608 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 10 10 11 15 16 16 19 20 21 21 25 26 28 22 24 15 22 11 19 20 24 23 28 26 27 23 25 29 27 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 603 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800000000000000000000000000000162C0000030600000000000005801D000001E00000000000D0CE19E06328693081440A8032D72D4048288202F6220088821BFACD80F66BA84B53B9F392AE6C6319AA987FFFCBECEA0000100001040004000020000208000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(3-isobutoxy-4-methoxy-phenyl)oxazol-4-yl]methyl]isoindoline-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[4-methoxy-3-(2-methylpropoxy)phenyl]-4-oxazolyl]methyl]isoindole-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,3-oxazol-4-yl]methyl]isoindole-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,3-oxazol-4-yl]methyl]isoindole-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,3-oxazol-4-yl]methyl]isoindole-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(3-isobutoxy-4-methoxy-phenyl)oxazol-4-yl]methyl]isoindoline-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H22N2O5/c1-14(2)12-29-20-10-15(8-9-19(20)28-3)21-24-16(13-30-21)11-25-22(26)17-6-4-5-7-18(17)23(25)27/h4-10,13-14H,11-12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AIOPFBUOQZVNKH-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 2021.10.14 406.15287181 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H22N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 406.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)COC1=C(C=CC(=C1)C2=NC(=CO2)CN3C(=O)C4=CC=CC=C4C3=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)COC1=C(C=CC(=C1)C2=NC(=CO2)CN3C(=O)C4=CC=CC=C4C3=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 406.15287181 30 0 0 0 0 0 0 0 1 -1