About 2-[2-[2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate
2-[2-[2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate (PubChem CID 54323066) has the molecular formula C26H26F2N2O8
and a molecular weight of 532.50 g/mol. Its IUPAC name is 2-[2-[2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate.
Molecular Properties
| Compound Name | 2-[2-[2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate |
|---|
| PubChem CID | 54323066 |
|---|
| Molecular Formula | C26H26F2N2O8 |
|---|
| Molecular Weight | 532.50 g/mol |
|---|
| Exact Mass | 532.17 |
|---|
| IUPAC Name | 2-[2-[2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate |
|---|
| SMILES | CC(C(=O)OCCOCCOCCOC(=O)n1cc(F)c(=O)[nH]c1=O)c1ccc(-c2ccccc2)c(F)c1 |
|---|
| InChI | InChI=1S/C26H26F2N2O8/c1-17(19-7-8-20(21(27)15-19)18-5-3-2-4-6-18)24(32)37-13-11-35-9-10-36-12-14-38-26(34)30-16-22(28)23(31)29-25(30)33/h2-8,15-17H,9-14H2,1H3,(H,29,31,33) |
|---|
| InChIKey | SSZNFYSKUXUQIW-UHFFFAOYSA-N |
|---|
| XLogP | 2.85 |
|---|
| TPSA | 125.92 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 532.50 |
| LogP ≤ 5 | 2.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 2-[2-[2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate?
The IUPAC name of 2-[2-[2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate (CID 54323066) is 2-[2-[2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate.
What is the SMILES notation for 2-[2-[2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate?
The canonical SMILES for 2-[2-[2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate is CC(C(=O)OCCOCCOCCOC(=O)n1cc(F)c(=O)[nH]c1=O)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 2-[2-[2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate?
The InChIKey is SSZNFYSKUXUQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O8/c1-17(19-7-8-20(21(27)15-19)18-5-3-2-4-6-18)24(32)37-13-11-35-9-10-36-12-14-38-26(34)30-16-22(28)23(31)29-25(30)33/h2-8,15-17H,9-14H2,1H3,(H,29,31,33).
What are the key properties of 2-[2-[2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate?
2-[2-[2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate has a molecular weight of 532.50 g/mol, XLogP of 2.85, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 54323066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).