About [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate
[4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate (PubChem CID 58182398) has the molecular formula C20H26BrCl2NO3
and a molecular weight of 479.24 g/mol. Its IUPAC name is [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate.
Molecular Properties
| Compound Name | [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate |
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| PubChem CID | 58182398 |
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| Molecular Formula | C20H26BrCl2NO3 |
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| Molecular Weight | 479.24 g/mol |
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| Exact Mass | 477.05 |
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| IUPAC Name | [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate |
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| SMILES | CCC/C=C\C[C@H]1CC(Br)C(Cl)[C@@H]1COc1cc(Cl)nc(COC(C)=O)c1 |
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| InChI | InChI=1S/C20H26BrCl2NO3/c1-3-4-5-6-7-14-8-18(21)20(23)17(14)12-27-16-9-15(11-26-13(2)25)24-19(22)10-16/h5-6,9-10,14,17-18,20H,3-4,7-8,11-12H2,1-2H3/b6-5-/t14-,17+,18?,20?/m0/s1 |
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| InChIKey | MQKBQOGZKGQBME-YTSGAZDZSA-N |
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| XLogP | 5.93 |
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| TPSA | 48.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 479.24 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate?
The IUPAC name of [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate (CID 58182398) is [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate.
What is the SMILES notation for [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate?
The canonical SMILES for [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate is CCC/C=C\C[C@H]1CC(Br)C(Cl)[C@@H]1COc1cc(Cl)nc(COC(C)=O)c1.
What is the InChIKey of [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate?
The InChIKey is MQKBQOGZKGQBME-YTSGAZDZSA-N. The full InChI is InChI=1S/C20H26BrCl2NO3/c1-3-4-5-6-7-14-8-18(21)20(23)17(14)12-27-16-9-15(11-26-13(2)25)24-19(22)10-16/h5-6,9-10,14,17-18,20H,3-4,7-8,11-12H2,1-2H3/b6-5-/t14-,17+,18?,20?/m0/s1.
What are the key properties of [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate?
[4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate has a molecular weight of 479.24 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate is sourced from PubChem (CID 58182398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).