About 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde
1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde (PubChem CID 144996071) has the molecular formula C26H42FNO5
and a molecular weight of 467.62 g/mol. Its IUPAC name is 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde.
Molecular Properties
| Compound Name | 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde |
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| PubChem CID | 144996071 |
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| Molecular Formula | C26H42FNO5 |
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| Molecular Weight | 467.62 g/mol |
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| Exact Mass | 467.30 |
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| IUPAC Name | 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde |
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| SMILES | CCCC1CCC(COc2cc(F)c(C)cc2C2CC2)C1.CO.O=CN1CCCC1.O=CO |
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| InChI | InChI=1S/C19H27FO.C5H9NO.CH2O2.CH4O/c1-3-4-14-5-6-15(10-14)12-21-19-11-18(20)13(2)9-17(19)16-7-8-16;7-5-6-3-1-2-4-6;2-1-3;1-2/h9,11,14-16H,3-8,10,12H2,1-2H3;5H,1-4H2;1H,(H,2,3);2H,1H3 |
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| InChIKey | VDELFLPLNVNHCU-UHFFFAOYSA-N |
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| XLogP | 5.15 |
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| TPSA | 87.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 467.62 |
| LogP ≤ 5 | 5.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde?
The IUPAC name of 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde (CID 144996071) is 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde?
The canonical SMILES for 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde is CCCC1CCC(COc2cc(F)c(C)cc2C2CC2)C1.CO.O=CN1CCCC1.O=CO.
What is the InChIKey of 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde?
The InChIKey is VDELFLPLNVNHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FO.C5H9NO.CH2O2.CH4O/c1-3-4-14-5-6-15(10-14)12-21-19-11-18(20)13(2)9-17(19)16-7-8-16;7-5-6-3-1-2-4-6;2-1-3;1-2/h9,11,14-16H,3-8,10,12H2,1-2H3;5H,1-4H2;1H,(H,2,3);2H,1H3.
What are the key properties of 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde?
1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde has a molecular weight of 467.62 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 144996071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).