About 1-[(4-cyclopentyl-2-fluorophenyl)methyl]-4-[1-(2-fluoro-2-methylpropoxy)ethenyl]-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole
1-[(4-cyclopentyl-2-fluorophenyl)methyl]-4-[1-(2-fluoro-2-methylpropoxy)ethenyl]-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole (PubChem CID 126711105) has the molecular formula C26H33F2NO
and a molecular weight of 413.55 g/mol. Its IUPAC name is 1-[(4-cyclopentyl-2-fluorophenyl)methyl]-4-[1-(2-fluoro-2-methylpropoxy)ethenyl]-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole.
Molecular Properties
| Compound Name | 1-[(4-cyclopentyl-2-fluorophenyl)methyl]-4-[1-(2-fluoro-2-methylpropoxy)ethenyl]-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole |
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| PubChem CID | 126711105 |
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| Molecular Formula | C26H33F2NO |
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| Molecular Weight | 413.55 g/mol |
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| Exact Mass | 413.25 |
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| IUPAC Name | 1-[(4-cyclopentyl-2-fluorophenyl)methyl]-4-[1-(2-fluoro-2-methylpropoxy)ethenyl]-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole |
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| SMILES | C=C(OCC(C)(C)F)C1=C(/C=C\C)CN(Cc2ccc(C3CCCC3)cc2F)C1=C |
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| InChI | InChI=1S/C26H33F2NO/c1-6-9-23-16-29(18(2)25(23)19(3)30-17-26(4,5)28)15-22-13-12-21(14-24(22)27)20-10-7-8-11-20/h6,9,12-14,20H,2-3,7-8,10-11,15-17H2,1,4-5H3/b9-6- |
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| InChIKey | OZURSMLFPOHYAA-TWGQIWQCSA-N |
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| XLogP | 6.96 |
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| TPSA | 12.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 413.55 |
| LogP ≤ 5 | 6.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(4-cyclopentyl-2-fluorophenyl)methyl]-4-[1-(2-fluoro-2-methylpropoxy)ethenyl]-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole?
The IUPAC name of 1-[(4-cyclopentyl-2-fluorophenyl)methyl]-4-[1-(2-fluoro-2-methylpropoxy)ethenyl]-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole (CID 126711105) is 1-[(4-cyclopentyl-2-fluorophenyl)methyl]-4-[1-(2-fluoro-2-methylpropoxy)ethenyl]-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole.
What is the SMILES notation for 1-[(4-cyclopentyl-2-fluorophenyl)methyl]-4-[1-(2-fluoro-2-methylpropoxy)ethenyl]-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole?
The canonical SMILES for 1-[(4-cyclopentyl-2-fluorophenyl)methyl]-4-[1-(2-fluoro-2-methylpropoxy)ethenyl]-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole is C=C(OCC(C)(C)F)C1=C(/C=C\C)CN(Cc2ccc(C3CCCC3)cc2F)C1=C.
What is the InChIKey of 1-[(4-cyclopentyl-2-fluorophenyl)methyl]-4-[1-(2-fluoro-2-methylpropoxy)ethenyl]-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole?
The InChIKey is OZURSMLFPOHYAA-TWGQIWQCSA-N. The full InChI is InChI=1S/C26H33F2NO/c1-6-9-23-16-29(18(2)25(23)19(3)30-17-26(4,5)28)15-22-13-12-21(14-24(22)27)20-10-7-8-11-20/h6,9,12-14,20H,2-3,7-8,10-11,15-17H2,1,4-5H3/b9-6-.
What are the key properties of 1-[(4-cyclopentyl-2-fluorophenyl)methyl]-4-[1-(2-fluoro-2-methylpropoxy)ethenyl]-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole?
1-[(4-cyclopentyl-2-fluorophenyl)methyl]-4-[1-(2-fluoro-2-methylpropoxy)ethenyl]-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole has a molecular weight of 413.55 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclopentyl-2-fluorophenyl)methyl]-4-[1-(2-fluoro-2-methylpropoxy)ethenyl]-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole is sourced from PubChem (CID 126711105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).