C160H126F2N26O26 — CID 157195452
2-[4-(6-acetyl-1-hydroxybenzimidazol-2-yl)phenyl]-1-[4-(dimethylamino)phenyl]ethanone;4-acetyl-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide;4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide;1-[4-(dimethylamino)phenyl]-2-[4-(1-hydroxybenzimidazol-2-yl)phenyl]ethanone;1-(4-fluorophenyl)-2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]ethanone;(E)-3-(4-fluorophenyl)-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]prop-2-enamide;(E)-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]-3-phenylprop-2-enamide (PubChem CID 157195452) has the molecular formula C160H126F2N26O26 and a molecular weight of 2866.92 g/mol. Its IUPAC name is 2-[4-(6-acetyl-1-hydroxybenzimidazol-2-yl)phenyl]-1-[4-(dimethylamino)phenyl]ethanone;4-acetyl-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide;4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide;1-[4-(dimethylamino)phenyl]-2-[4-(1-hydroxybenzimidazol-2-yl)phenyl]ethanone;1-(4-fluorophenyl)-2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]ethanone;(E)-3-(4-fluorophenyl)-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]prop-2-enamide;(E)-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]-3-phenylprop-2-enamide.
| Compound Name | 2-[4-(6-acetyl-1-hydroxybenzimidazol-2-yl)phenyl]-1-[4-(dimethylamino)phenyl]ethanone;4-acetyl-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide;4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide;1-[4-(dimethylamino)phenyl]-2-[4-(1-hydroxybenzimidazol-2-yl)phenyl]ethanone;1-(4-fluorophenyl)-2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]ethanone;(E)-3-(4-fluorophenyl)-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]prop-2-enamide;(E)-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]-3-phenylprop-2-enamide |
|---|---|
| PubChem CID | 157195452 |
| Molecular Formula | C160H126F2N26O26 |
| Molecular Weight | 2866.92 g/mol |
| Exact Mass | 2864.93 |
| IUPAC Name | 2-[4-(6-acetyl-1-hydroxybenzimidazol-2-yl)phenyl]-1-[4-(dimethylamino)phenyl]ethanone;4-acetyl-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide;4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide;1-[4-(dimethylamino)phenyl]-2-[4-(1-hydroxybenzimidazol-2-yl)phenyl]ethanone;1-(4-fluorophenyl)-2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]ethanone;(E)-3-(4-fluorophenyl)-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]prop-2-enamide;(E)-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]-3-phenylprop-2-enamide |
| SMILES | CC(=O)c1ccc(C(=O)NCc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1.CC(=O)c1ccc2nc(-c3ccc(CC(=O)c4ccc(N(C)C)cc4)cc3)n(O)c2c1.CN(C)c1ccc(C(=O)Cc2ccc(-c3nc4ccccc4n3O)cc2)cc1.N#Cc1ccc(C(=O)NCc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1.O=C(/C=C/c1ccc(F)cc1)NCc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1.O=C(/C=C/c1ccccc1)NCc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1.O=C(Cc1cccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)c1)c1ccc(F)cc1 |
| InChI | InChI=1S/C25H23N3O3.C23H17FN4O4.C23H18N4O5.C23H18N4O4.C23H21N3O2.C22H15N5O4.C21H14FN3O4/c1-16(29)20-10-13-22-23(15-20)28(31)25(26-22)19-6-4-17(5-7-19)14-24(30)18-8-11-21(12-9-18)27(2)3;24-18-8-3-15(4-9-18)5-12-22(29)25-14-16-1-6-17(7-2-16)23-26-20-11-10-19(28(31)32)13-21(20)27(23)30;1-14(28)16-6-8-18(9-7-16)23(29)24-13-15-2-4-17(5-3-15)22-25-20-11-10-19(27(31)32)12-21(20)26(22)30;28-22(13-8-16-4-2-1-3-5-16)24-15-17-6-9-18(10-7-17)23-25-20-12-11-19(27(30)31)14-21(20)26(23)29;1-25(2)19-13-11-17(12-14-19)22(27)15-16-7-9-18(10-8-16)23-24-20-5-3-4-6-21(20)26(23)28;23-12-14-1-7-17(8-2-14)22(28)24-13-15-3-5-16(6-4-15)21-25-19-10-9-18(27(30)31)11-20(19)26(21)29;22-16-6-4-14(5-7-16)20(26)11-13-2-1-3-15(10-13)21-23-18-9-8-17(25(28)29)12-19(18)24(21)27/h4-13,15,31H,14H2,1-3H3;1-13,30H,14H2,(H,25,29);2-12,30H,13H2,1H3,(H,24,29);1-14,29H,15H2,(H,24,28);3-14,28H,15H2,1-2H3;1-11,29H,13H2,(H,24,28);1-10,12,27H,11H2/b;12-5+;;13-8+;;; |
| InChIKey | AQESBJSUSNDXEB-VGXMTSPDSA-N |
| XLogP | 29.61 |
| TPSA | 714.07 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 214 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2866.92 |
| LogP ≤ 5 | 29.61 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|