About [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate
[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate (PubChem CID 56598860) has the molecular formula C35H41FNO9P
and a molecular weight of 669.68 g/mol. Its IUPAC name is [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate.
Molecular Properties
| Compound Name | [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate |
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| PubChem CID | 56598860 |
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| Molecular Formula | C35H41FNO9P |
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| Molecular Weight | 669.68 g/mol |
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| Exact Mass | 669.25 |
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| IUPAC Name | [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate |
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| SMILES | CCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COC(=O)c3ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)cc3)c12 |
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| InChI | InChI=1S/C35H41FNO9P/c1-9-20-42-29-19-18-28(36)30-31(29)37(21-27(32(30)38)23-10-14-25(41-8)15-11-23)22-43-33(39)24-12-16-26(17-13-24)44-47(40,45-34(2,3)4)46-35(5,6)7/h10-19,21H,9,20,22H2,1-8H3 |
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| InChIKey | OLNOPFNUUGTDOH-UHFFFAOYSA-N |
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| XLogP | 8.54 |
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| TPSA | 111.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 669.68 |
| LogP ≤ 5 | 8.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate?
The IUPAC name of [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate (CID 56598860) is [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate.
What is the SMILES notation for [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate?
The canonical SMILES for [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate is CCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COC(=O)c3ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)cc3)c12.
What is the InChIKey of [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate?
The InChIKey is OLNOPFNUUGTDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FNO9P/c1-9-20-42-29-19-18-28(36)30-31(29)37(21-27(32(30)38)23-10-14-25(41-8)15-11-23)22-43-33(39)24-12-16-26(17-13-24)44-47(40,45-34(2,3)4)46-35(5,6)7/h10-19,21H,9,20,22H2,1-8H3.
What are the key properties of [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate?
[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate has a molecular weight of 669.68 g/mol, XLogP of 8.54, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate is sourced from PubChem (CID 56598860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).