C136H197Cl4I3N6O28S2Si3 — CID 159821525
but-3-en-1-ol;1-(but-3-enoxymethyl)-4-methoxybenzene;1-[[6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloro-4-iodo-3-pyridinyl]oxy]-4-[(4-methoxyphenyl)methoxy]butan-2-one;N-[1-[[6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloro-4-iodo-3-pyridinyl]oxy]-4-[(4-methoxyphenyl)methoxy]butan-2-ylidene]-2-methylpropane-2-sulfinamide;N-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-3-propyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-[(4-methoxyphenyl)methoxy]butan-2-one;1-hydroxy-4-[(4-methoxyphenyl)methoxy]butan-2-one;1-[(4-methoxyphenyl)methoxy]pentan-3-one (PubChem CID 159821525) has the molecular formula C136H197Cl4I3N6O28S2Si3 and a molecular weight of 3035.00 g/mol. Its IUPAC name is but-3-en-1-ol;1-(but-3-enoxymethyl)-4-methoxybenzene;1-[[6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloro-4-iodo-3-pyridinyl]oxy]-4-[(4-methoxyphenyl)methoxy]butan-2-one;N-[1-[[6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloro-4-iodo-3-pyridinyl]oxy]-4-[(4-methoxyphenyl)methoxy]butan-2-ylidene]-2-methylpropane-2-sulfinamide;N-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-3-propyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-[(4-methoxyphenyl)methoxy]butan-2-one;1-hydroxy-4-[(4-methoxyphenyl)methoxy]butan-2-one;1-[(4-methoxyphenyl)methoxy]pentan-3-one.
| Compound Name | but-3-en-1-ol;1-(but-3-enoxymethyl)-4-methoxybenzene;1-[[6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloro-4-iodo-3-pyridinyl]oxy]-4-[(4-methoxyphenyl)methoxy]butan-2-one;N-[1-[[6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloro-4-iodo-3-pyridinyl]oxy]-4-[(4-methoxyphenyl)methoxy]butan-2-ylidene]-2-methylpropane-2-sulfinamide;N-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-3-propyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-[(4-methoxyphenyl)methoxy]butan-2-one;1-hydroxy-4-[(4-methoxyphenyl)methoxy]butan-2-one;1-[(4-methoxyphenyl)methoxy]pentan-3-one |
|---|---|
| PubChem CID | 159821525 |
| Molecular Formula | C136H197Cl4I3N6O28S2Si3 |
| Molecular Weight | 3035.00 g/mol |
| Exact Mass | 3030.88 |
| IUPAC Name | but-3-en-1-ol;1-(but-3-enoxymethyl)-4-methoxybenzene;1-[[6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloro-4-iodo-3-pyridinyl]oxy]-4-[(4-methoxyphenyl)methoxy]butan-2-one;N-[1-[[6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloro-4-iodo-3-pyridinyl]oxy]-4-[(4-methoxyphenyl)methoxy]butan-2-ylidene]-2-methylpropane-2-sulfinamide;N-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-3-propyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-[(4-methoxyphenyl)methoxy]butan-2-one;1-hydroxy-4-[(4-methoxyphenyl)methoxy]butan-2-one;1-[(4-methoxyphenyl)methoxy]pentan-3-one |
| SMILES | C=CCCO.C=CCCOCc1ccc(OC)cc1.CCC(=O)CCOCc1ccc(OC)cc1.CCCC1(NS(=O)C(C)(C)C)COc2c1cc(C(C)O[Si](C)(C)C(C)(C)C)nc2Cl.COc1ccc(COCCC(=O)CO)cc1.COc1ccc(COCCC(=O)COc2c(I)cc(C(C)O)nc2Cl)cc1.COc1ccc(COCCC(=O)COc2c(I)cc(C(C)O[Si](C)(C)C(C)(C)C)nc2Cl)cc1.COc1ccc(COCCC(COc2c(I)cc(C(C)O[Si](C)(C)C(C)(C)C)nc2Cl)=NS(=O)C(C)(C)C)cc1 |
| InChI | InChI=1S/C29H44ClIN2O5SSi.C25H35ClINO5Si.C22H39ClN2O3SSi.C19H21ClINO5.C13H18O3.C12H16O4.C12H16O2.C4H8O/c1-20(38-40(9,10)29(5,6)7)25-17-24(31)26(27(30)32-25)37-19-22(33-39(34)28(2,3)4)15-16-36-18-21-11-13-23(35-8)14-12-21;1-17(33-34(6,7)25(2,3)4)22-14-21(27)23(24(26)28-22)32-16-19(29)12-13-31-15-18-8-10-20(30-5)11-9-18;1-11-12-22(25-29(26)20(3,4)5)14-27-18-16(22)13-17(24-19(18)23)15(2)28-30(9,10)21(6,7)8;1-12(23)17-9-16(21)18(19(20)22-17)27-11-14(24)7-8-26-10-13-3-5-15(25-2)6-4-13;1-3-12(14)8-9-16-10-11-4-6-13(15-2)7-5-11;1-15-12-4-2-10(3-5-12)9-16-7-6-11(14)8-13;1-3-4-9-14-10-11-5-7-12(13-2)8-6-11;1-2-3-4-5/h11-14,17,20H,15-16,18-19H2,1-10H3;8-11,14,17H,12-13,15-16H2,1-7H3;13,15,25H,11-12,14H2,1-10H3;3-6,9,12,23H,7-8,10-11H2,1-2H3;4-7H,3,8-10H2,1-2H3;2-5,13H,6-9H2,1H3;3,5-8H,1,4,9-10H2,2H3;2,5H,1,3-4H2 |
| InChIKey | NMHKWMVGLFHMJK-UHFFFAOYSA-N |
| XLogP | 32.61 |
| TPSA | 414.43 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 64 |
| Heavy Atoms | 182 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3035.00 |
| LogP ≤ 5 | 32.61 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|