C142H183F7N5O35P5 — CID 159794607
ditert-butyl [8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [5,6-difluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;ditert-butyl [8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate (PubChem CID 159794607) has the molecular formula C142H183F7N5O35P5 and a molecular weight of 2807.88 g/mol. Its IUPAC name is ditert-butyl [8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [5,6-difluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;ditert-butyl [8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate.
| Compound Name | ditert-butyl [8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [5,6-difluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;ditert-butyl [8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate |
|---|---|
| PubChem CID | 159794607 |
| Molecular Formula | C142H183F7N5O35P5 |
| Molecular Weight | 2807.88 g/mol |
| Exact Mass | 2806.13 |
| IUPAC Name | ditert-butyl [8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [5,6-difluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;ditert-butyl [8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate |
| SMILES | CCCOc1cc(F)c(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c12.CCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3F)cn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c12.CCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c12.COc1ccc(-c2cn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c3c(OCC4CC4)ccc(F)c3c2=O)cc1.COc1ccc(-c2cn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c3c(OCC4CCC4)ccc(F)c3c2=O)cc1 |
| InChI | InChI=1S/C30H39FNO7P.C29H37FNO7P.2C28H36F2NO7P.C27H35FNO7P/c1-29(2,3)38-40(34,39-30(4,5)6)37-19-32-17-23(21-11-13-22(35-7)14-12-21)28(33)26-24(31)15-16-25(27(26)32)36-18-20-9-8-10-20;1-28(2,3)37-39(33,38-29(4,5)6)36-18-31-16-22(20-10-12-21(34-7)13-11-20)27(32)25-23(30)14-15-24(26(25)31)35-17-19-8-9-19;1-9-14-35-22-15-21(29)24(30)23-25(22)31(16-20(26(23)32)18-10-12-19(34-8)13-11-18)17-36-39(33,37-27(2,3)4)38-28(5,6)7;1-9-14-35-23-13-12-21(29)24-25(23)31(17-36-39(33,37-27(2,3)4)38-28(5,6)7)16-20(26(24)32)19-11-10-18(34-8)15-22(19)30;1-9-33-22-15-14-21(28)23-24(22)29(16-20(25(23)30)18-10-12-19(32-8)13-11-18)17-34-37(31,35-26(2,3)4)36-27(5,6)7/h11-17,20H,8-10,18-19H2,1-7H3;10-16,19H,8-9,17-18H2,1-7H3;2*10-13,15-16H,9,14,17H2,1-8H3;10-16H,9,17H2,1-8H3 |
| InChIKey | NIZVAKHQKVUCGJ-UHFFFAOYSA-N |
| XLogP | 36.87 |
| TPSA | 426.10 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 49 |
| Heavy Atoms | 194 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2807.88 |
| LogP ≤ 5 | 36.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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