C152H130Br4Cl5F3N20O24Si2 — CID 162012224
2-amino-N-(4-bromophenyl)-5-chloro-3-methoxybenzamide;2-amino-N-(4-bromophenyl)-3-methoxybenzamide;2-amino-5-chloro-3-methoxy-N-[4-(2-trimethylsilylethynyl)phenyl]benzamide;4-bromoaniline;N-(4-bromophenyl)-3-methoxy-2-nitrobenzamide;5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide;5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide;5-chloro-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxy-N-[4-(2-trimethylsilylethynyl)phenyl]benzamide;3-methoxy-2-nitrobenzoic acid (PubChem CID 162012224) has the molecular formula C152H130Br4Cl5F3N20O24Si2 and a molecular weight of 3230.87 g/mol. Its IUPAC name is 2-amino-N-(4-bromophenyl)-5-chloro-3-methoxybenzamide;2-amino-N-(4-bromophenyl)-3-methoxybenzamide;2-amino-5-chloro-3-methoxy-N-[4-(2-trimethylsilylethynyl)phenyl]benzamide;4-bromoaniline;N-(4-bromophenyl)-3-methoxy-2-nitrobenzamide;5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide;5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide;5-chloro-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxy-N-[4-(2-trimethylsilylethynyl)phenyl]benzamide;3-methoxy-2-nitrobenzoic acid.
| Compound Name | 2-amino-N-(4-bromophenyl)-5-chloro-3-methoxybenzamide;2-amino-N-(4-bromophenyl)-3-methoxybenzamide;2-amino-5-chloro-3-methoxy-N-[4-(2-trimethylsilylethynyl)phenyl]benzamide;4-bromoaniline;N-(4-bromophenyl)-3-methoxy-2-nitrobenzamide;5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide;5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide;5-chloro-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxy-N-[4-(2-trimethylsilylethynyl)phenyl]benzamide;3-methoxy-2-nitrobenzoic acid |
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| PubChem CID | 162012224 |
| Molecular Formula | C152H130Br4Cl5F3N20O24Si2 |
| Molecular Weight | 3230.87 g/mol |
| Exact Mass | 3222.42 |
| IUPAC Name | 2-amino-N-(4-bromophenyl)-5-chloro-3-methoxybenzamide;2-amino-N-(4-bromophenyl)-3-methoxybenzamide;2-amino-5-chloro-3-methoxy-N-[4-(2-trimethylsilylethynyl)phenyl]benzamide;4-bromoaniline;N-(4-bromophenyl)-3-methoxy-2-nitrobenzamide;5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide;5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide;5-chloro-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxy-N-[4-(2-trimethylsilylethynyl)phenyl]benzamide;3-methoxy-2-nitrobenzoic acid |
| SMILES | COc1cc(Cl)cc(C(=O)Nc2ccc(Br)cc2)c1N.COc1cc(Cl)cc(C(=O)Nc2ccc(C#C[Si](C)(C)C)cc2)c1N.COc1cccc(C(=O)Nc2ccc(Br)cc2)c1N.COc1cccc(C(=O)Nc2ccc(Br)cc2)c1[N+](=O)[O-].COc1cccc(C(=O)O)c1[N+](=O)[O-].Nc1ccc(Br)cc1.[C-]#[N+]c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cc2)c(F)c1.[C-]#[N+]c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C[Si](C)(C)C)cc2)c(F)c1.[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cc2)c(F)c1)N(C)C |
| InChI | InChI=1S/C27H23ClFN3O3Si.C26H22ClFN4O3.C24H15ClFN3O3.C19H21ClN2O2Si.C14H12BrClN2O2.C14H11BrN2O4.C14H13BrN2O2.C8H7NO5.C6H6BrN/c1-30-20-10-11-21(23(29)16-20)26(33)32-25-22(14-18(28)15-24(25)35-2)27(34)31-19-8-6-17(7-9-19)12-13-36(3,4)5;1-5-15-6-9-18(10-7-15)30-26(34)20-13-17(27)14-22(35-4)23(20)31-25(33)19-11-8-16(12-21(19)28)24(29)32(2)3;1-4-14-5-7-16(8-6-14)28-24(31)19-11-15(25)12-21(32-3)22(19)29-23(30)18-10-9-17(27-2)13-20(18)26;1-24-17-12-14(20)11-16(18(17)21)19(23)22-15-7-5-13(6-8-15)9-10-25(2,3)4;1-20-12-7-9(16)6-11(13(12)17)14(19)18-10-4-2-8(15)3-5-10;1-21-12-4-2-3-11(13(12)17(19)20)14(18)16-10-7-5-9(15)6-8-10;1-19-12-4-2-3-11(13(12)16)14(18)17-10-7-5-9(15)6-8-10;1-14-6-4-2-3-5(8(10)11)7(6)9(12)13;7-5-1-3-6(8)4-2-5/h6-11,14-16H,2-5H3,(H,31,34)(H,32,33);1,6-14,29H,2-4H3,(H,30,34)(H,31,33);1,5-13H,3H3,(H,28,31)(H,29,30);5-8,11-12H,21H2,1-4H3,(H,22,23);2-7H,17H2,1H3,(H,18,19);2-8H,1H3,(H,16,18);2-8H,16H2,1H3,(H,17,18);2-4H,1H3,(H,10,11);1-4H,8H2/b;29-24-;;;;;;; |
| InChIKey | YTPWJLUFDIPQHB-LNMZKCJHSA-N |
| XLogP | 35.76 |
| TPSA | 628.31 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 210 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3230.87 |
| LogP ≤ 5 | 35.76 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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