About 1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-4,6-diiodophenoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-4,6-diiodophenoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 172518231) has the molecular formula C26H32I2O6
and a molecular weight of 694.34 g/mol. Its IUPAC name is 1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-4,6-diiodophenoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
Molecular Properties
| Compound Name | 1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-4,6-diiodophenoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate |
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| PubChem CID | 172518231 |
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| Molecular Formula | C26H32I2O6 |
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| Molecular Weight | 694.34 g/mol |
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| Exact Mass | 694.03 |
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| IUPAC Name | 1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-4,6-diiodophenoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate |
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| SMILES | CCC1(OC(=O)c2cc(I)cc(I)c2OCCOC(C)OC(=O)C2CC3C=CC2C3)CCCC1 |
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| InChI | InChI=1S/C26H32I2O6/c1-3-26(8-4-5-9-26)34-25(30)21-14-19(27)15-22(28)23(21)32-11-10-31-16(2)33-24(29)20-13-17-6-7-18(20)12-17/h6-7,14-18,20H,3-5,8-13H2,1-2H3 |
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| InChIKey | IDTINMRIDOLTIL-UHFFFAOYSA-N |
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| XLogP | 6.27 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 694.34 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-4,6-diiodophenoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-4,6-diiodophenoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 172518231) is 1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-4,6-diiodophenoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-4,6-diiodophenoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-4,6-diiodophenoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC1(OC(=O)c2cc(I)cc(I)c2OCCOC(C)OC(=O)C2CC3C=CC2C3)CCCC1.
What is the InChIKey of 1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-4,6-diiodophenoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is IDTINMRIDOLTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32I2O6/c1-3-26(8-4-5-9-26)34-25(30)21-14-19(27)15-22(28)23(21)32-11-10-31-16(2)33-24(29)20-13-17-6-7-18(20)12-17/h6-7,14-18,20H,3-5,8-13H2,1-2H3.
What are the key properties of 1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-4,6-diiodophenoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-4,6-diiodophenoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 694.34 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-4,6-diiodophenoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 172518231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).