1523396 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 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 1 1 1 1 1 1 2 2 3 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 14 14 14 15 15 16 17 18 18 19 20 20 21 21 22 23 23 24 24 26 26 26 27 27 28 29 29 29 30 30 30 17 22 16 50 21 53 25 29 25 8 9 12 10 11 14 10 31 32 11 33 34 35 36 37 38 13 39 40 15 16 21 41 42 17 20 18 19 19 23 24 22 25 43 44 26 27 45 28 46 47 48 49 28 51 52 30 54 55 56 57 58 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 53 54 55 56 57 58 4.5783 8.1226 10.7207 3.2892 4.9355 7.2566 8.9887 8.1226 7.2566 8.9887 8.1226 6.3906 6.3906 9.8547 5.5246 7.2566 5.5246 7.2566 6.3906 4.5783 9.8547 3.9947 8.1666 6.3745 4.2677 2.9947 8.1746 7.2726 2.9785 2 8.5212 7.7241 6.646 7.0446 9.5992 9.2007 7.7241 8.5212 5.78 6.1785 10.4653 10.0667 9.2441 9.6426 8.6999 5.834 2.9947 2.3747 2.9947 8.6596 8.7128 7.2702 10.7207 2.9991 3.5923 1.8721 1.3933 2.1279 2.5801 0.7754 -3.7246 -0.1861 -0.7242 -0.7246 -1.7246 -0.2246 -1.7246 -0.7246 -2.2246 -0.2246 0.7754 -2.2246 1.2754 1.2754 2.2754 2.2754 2.7754 0.9706 -3.2246 1.7754 2.7822 3.8169 0.0201 1.7754 3.8238 4.3446 -1.1366 -1.3428 0.2503 0.2503 -1.617 -2.3072 -0.8323 -0.142 -2.6996 -2.6996 -0.117 -0.8072 -2.3323 -1.642 -3.117 -3.8072 2.466 4.1207 2.3954 1.7754 1.1554 1.0854 4.1317 4.9646 -4.3446 -1.7563 -1.224 -0.7362 -1.4707 -1.9495 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 13 13 15 15 16 17 18 18 19 20 23 24 27 17 22 15 16 17 20 18 19 19 23 24 22 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 582 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07B38000000000000000000000000000001200000003C6080000000000048C1F400001E00000800000C04E19806320EC30006408802A0D208008208002420000888010C0CC80E77368EB51B967968E7E01198B987FFFDFECEC1000300001800008200060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 5-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-benzo[g]benzofuran-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-4-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-2-methyl-3-benzo[g]benzofurancarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 5-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 5-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-5-oxidanyl-benzo[g][1]benzofuran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-4-[[4-(2-hydroxyethyl)piperazino]methyl]-2-methyl-benzo[g]benzofuran-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H28N2O5/c1-3-29-23(28)19-15(2)30-22-17-7-5-4-6-16(17)21(27)18(20(19)22)14-25-10-8-24(9-11-25)12-13-26/h4-7,26-27H,3,8-14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BWBOHXRTCMDHDI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.19982200 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H28N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)O)CN4CCN(CC4)CCO)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)O)CN4CCN(CC4)CCO)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.19982200 30 0 0 0 0 0 0 0 1 -1