3634961 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 53 54 55 56 57 58 59 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 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 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 26 26 27 27 28 29 29 29 30 30 31 31 32 32 33 17 18 16 51 15 22 28 19 8 9 15 10 12 13 11 14 34 10 35 36 37 38 16 19 17 39 40 18 41 42 20 21 16 43 44 45 46 22 23 47 24 48 26 25 49 25 50 29 27 52 28 30 31 53 54 55 32 56 33 57 33 58 59 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 8 6 11 14 34 3 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 53 54 55 56 57 58 59 11.723 5.377 6.9938 4.6783 6.7619 7.9643 9.8959 7.7564 8.8779 8.9824 6.7619 10.7049 10.0005 8.4255 7.0983 6.3551 11.6185 10.914 6.2619 8.1165 9.4037 5.2619 8.7856 10.0728 9.7638 4.6783 3.732 3.732 10.4329 2.866 2.866 2 2 7.5342 9.4964 9.0279 8.3639 8.8324 11.0516 10.259 9.382 9.8505 12.237 11.7685 10.5673 11.36 7.5101 9.5953 8.5941 10.6793 5.1854 4.8709 10.8937 10.8478 9.9722 2.866 2.866 1.4631 1.4631 -2.9922 -0.4095 -1.8653 0.7732 2.444 -0.3707 -2.1787 0.6074 -0.7775 -1.772 0.7119 -1.591 -3.1732 1.3506 -0.8707 -0.2016 -1.9977 -3.58 1.578 2.3016 1.1426 1.578 3.0448 1.8858 2.8368 2.3827 2.078 1.078 3.58 2.578 0.578 2.078 1.078 1.1862 -0.8207 -0.1759 -1.7288 -2.3736 -1.0769 -1.1603 -3.13 -3.7748 -2.0409 -1.3961 -4.094 -4.0107 2.4305 0.553 3.6344 1.7569 -0.9992 2.972 3.1651 4.0407 3.9948 3.198 -0.042 2.388 0.768 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 8 14 14 20 21 22 23 24 26 27 27 28 30 31 32 22 28 14 20 21 23 24 26 25 25 27 28 30 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 769 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001220000003C608000000000004801F400001E00000800000C2CE198063206C30006408802A15210028208002420000888014E0CC80E663A84B51F973928E4C61198A987BCCEF0EE40000000000800008000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzofuran-2-carbonyl)-4-hydroxy-1-(2-morpholinoethyl)-2-(p-tolyl)-2H-pyrrol-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-benzofuranyl(oxo)methyl]-4-hydroxy-2-(4-methylphenyl)-1-[2-(4-morpholinyl)ethyl]-2H-pyrrol-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-2<I>H</I>-pyrrol-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-benzofuran-2-ylcarbonyl)-2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4-oxidanyl-2H-pyrrol-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(benzofuran-2-carbonyl)-3-hydroxy-1-(2-morpholinoethyl)-5-(p-tolyl)-3-pyrrolin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H26N2O5/c1-17-6-8-18(9-7-17)23-22(24(29)21-16-19-4-2-3-5-20(19)33-21)25(30)26(31)28(23)11-10-27-12-14-32-15-13-27/h2-9,16,23,30H,10-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 USLSRIOWUXHWCJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.18417193 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H26N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)C4=CC5=CC=CC=C5O4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)C4=CC5=CC=CC=C5O4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.18417193 33 1 0 1 0 0 0 0 1 -1