C130H119BrCl2FN19O23 — CID 159731999
1-bromo-2-chloroethane;1-[3-(2-chloroethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;N-(pyridin-3-ylmethyl)-1-[3-(2-pyridin-2-yloxyethoxy)phenyl]benzimidazole-5-carboxamide;trimethoxymethane (PubChem CID 159731999) has the molecular formula C130H119BrCl2FN19O23 and a molecular weight of 2485.30 g/mol. Its IUPAC name is 1-bromo-2-chloroethane;1-[3-(2-chloroethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;N-(pyridin-3-ylmethyl)-1-[3-(2-pyridin-2-yloxyethoxy)phenyl]benzimidazole-5-carboxamide;trimethoxymethane.
| Compound Name | 1-bromo-2-chloroethane;1-[3-(2-chloroethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;N-(pyridin-3-ylmethyl)-1-[3-(2-pyridin-2-yloxyethoxy)phenyl]benzimidazole-5-carboxamide;trimethoxymethane |
|---|---|
| PubChem CID | 159731999 |
| Molecular Formula | C130H119BrCl2FN19O23 |
| Molecular Weight | 2485.30 g/mol |
| Exact Mass | 2481.73 |
| IUPAC Name | 1-bromo-2-chloroethane;1-[3-(2-chloroethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;N-(pyridin-3-ylmethyl)-1-[3-(2-pyridin-2-yloxyethoxy)phenyl]benzimidazole-5-carboxamide;trimethoxymethane |
| SMILES | C.COC(OC)OC.ClCCBr.Nc1cccc(OCc2ccccc2)c1.O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(O)c1.O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(OCCCl)c1.O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(OCCOc2ccccn2)c1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1ccc(Nc2cccc(OCc3ccccc3)c2)c([N+](=O)[O-])c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(O)c1 |
| InChI | InChI=1S/C27H23N5O3.C22H19ClN4O2.C20H16N4O2.C20H16N2O5.C14H10N2O3.C13H13NO.C7H4FNO4.C4H10O3.C2H4BrCl.CH4/c33-27(30-18-20-5-4-11-28-17-20)21-9-10-25-24(15-21)31-19-32(25)22-6-3-7-23(16-22)34-13-14-35-26-8-1-2-12-29-26;23-8-10-29-19-5-1-4-18(12-19)27-15-26-20-11-17(6-7-21(20)27)22(28)25-14-16-3-2-9-24-13-16;25-17-5-1-4-16(10-17)24-13-23-18-9-15(6-7-19(18)24)20(26)22-12-14-3-2-8-21-11-14;23-20(24)15-9-10-18(19(11-15)22(25)26)21-16-7-4-8-17(12-16)27-13-14-5-2-1-3-6-14;17-11-3-1-2-10(7-11)16-8-15-12-6-9(14(18)19)4-5-13(12)16;14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-5-4(6-2)7-3;3-1-2-4;/h1-12,15-17,19H,13-14,18H2,(H,30,33);1-7,9,11-13,15H,8,10,14H2,(H,25,28);1-11,13,25H,12H2,(H,22,26);1-12,21H,13H2,(H,23,24);1-8,17H,(H,18,19);1-9H,10,14H2;1-3H,(H,10,11);4H,1-3H3;1-2H2;1H4 |
| InChIKey | NBIQDQKGNGMVFN-UHFFFAOYSA-N |
| XLogP | 25.02 |
| TPSA | 560.67 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 176 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2485.30 |
| LogP ≤ 5 | 25.02 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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