tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate

C31H32N2O5 — CID 67159886

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
• PubChem CID: 67159886
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate
• SMILES: CCc1ccc(-c2c(-c3ccccc3)oc3ncnc(OC4C=CC(OCC(=O)OC(C)(C)C)C4)c23)cc1
• 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
• InChIKey: OEPBOQISTCFUHK-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 83.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).