About tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate
tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate (PubChem CID 67159886) has the molecular formula C31H32N2O5
and a molecular weight of 512.61 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate.
Molecular Properties
| Compound Name | tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate |
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| PubChem CID | 67159886 |
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| Molecular Formula | C31H32N2O5 |
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| Molecular Weight | 512.61 g/mol |
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| Exact Mass | 512.23 |
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| IUPAC Name | tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate |
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| SMILES | CCc1ccc(-c2c(-c3ccccc3)oc3ncnc(OC4C=CC(OCC(=O)OC(C)(C)C)C4)c23)cc1 |
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| InChI | InChI=1S/C31H32N2O5/c1-5-20-11-13-21(14-12-20)26-27-29(32-19-33-30(27)37-28(26)22-9-7-6-8-10-22)36-24-16-15-23(17-24)35-18-25(34)38-31(2,3)4/h6-16,19,23-24H,5,17-18H2,1-4H3 |
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| InChIKey | OEPBOQISTCFUHK-UHFFFAOYSA-N |
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| XLogP | 6.55 |
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| TPSA | 83.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.61 |
| LogP ≤ 5 | 6.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate (CID 67159886) is tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate is CCc1ccc(-c2c(-c3ccccc3)oc3ncnc(OC4C=CC(OCC(=O)OC(C)(C)C)C4)c23)cc1.
What is the InChIKey of tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate?
The InChIKey is OEPBOQISTCFUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-5-20-11-13-21(14-12-20)26-27-29(32-19-33-30(27)37-28(26)22-9-7-6-8-10-22)36-24-16-15-23(17-24)35-18-25(34)38-31(2,3)4/h6-16,19,23-24H,5,17-18H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate?
tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate has a molecular weight of 512.61 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate is sourced from PubChem (CID 67159886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).