About 2-[2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxycarbonyloxy]ethoxy]ethoxy]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate
2-[2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxycarbonyloxy]ethoxy]ethoxy]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 54319706) has the molecular formula C27H28F2N2O9
and a molecular weight of 562.52 g/mol. Its IUPAC name is 2-[2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxycarbonyloxy]ethoxy]ethoxy]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate.
Molecular Properties
| Compound Name | 2-[2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxycarbonyloxy]ethoxy]ethoxy]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate |
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| PubChem CID | 54319706 |
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| Molecular Formula | C27H28F2N2O9 |
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| Molecular Weight | 562.52 g/mol |
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| Exact Mass | 562.18 |
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| IUPAC Name | 2-[2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxycarbonyloxy]ethoxy]ethoxy]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate |
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| SMILES | CC(C(=O)OCCOCCOCCOC(=O)OCn1cc(F)c(=O)[nH]c1=O)c1ccc(-c2ccccc2)c(F)c1 |
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| InChI | InChI=1S/C27H28F2N2O9/c1-18(20-7-8-21(22(28)15-20)19-5-3-2-4-6-19)25(33)38-13-11-36-9-10-37-12-14-39-27(35)40-17-31-16-23(29)24(32)30-26(31)34/h2-8,15-16,18H,9-14,17H2,1H3,(H,30,32,34) |
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| InChIKey | SQTHIVZLVKHPFB-UHFFFAOYSA-N |
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| XLogP | 2.97 |
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| TPSA | 135.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 562.52 |
| LogP ≤ 5 | 2.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxycarbonyloxy]ethoxy]ethoxy]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of 2-[2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxycarbonyloxy]ethoxy]ethoxy]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate (CID 54319706) is 2-[2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxycarbonyloxy]ethoxy]ethoxy]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for 2-[2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxycarbonyloxy]ethoxy]ethoxy]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for 2-[2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxycarbonyloxy]ethoxy]ethoxy]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate is CC(C(=O)OCCOCCOCCOC(=O)OCn1cc(F)c(=O)[nH]c1=O)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 2-[2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxycarbonyloxy]ethoxy]ethoxy]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is SQTHIVZLVKHPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O9/c1-18(20-7-8-21(22(28)15-20)19-5-3-2-4-6-19)25(33)38-13-11-36-9-10-37-12-14-39-27(35)40-17-31-16-23(29)24(32)30-26(31)34/h2-8,15-16,18H,9-14,17H2,1H3,(H,30,32,34).
What are the key properties of 2-[2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxycarbonyloxy]ethoxy]ethoxy]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate?
2-[2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxycarbonyloxy]ethoxy]ethoxy]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 562.52 g/mol, XLogP of 2.97, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxycarbonyloxy]ethoxy]ethoxy]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 54319706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).