About [2-chloro-4-[[1-[[3-[(1R)-1-hydroxyoctyl]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-(4-chlorophenyl)methanone
[2-chloro-4-[[1-[[3-[(1R)-1-hydroxyoctyl]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-(4-chlorophenyl)methanone (PubChem CID 57413115) has the molecular formula C34H41Cl2NO3
and a molecular weight of 582.61 g/mol. Its IUPAC name is [2-chloro-4-[[1-[[3-[(1R)-1-hydroxyoctyl]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-(4-chlorophenyl)methanone.
Molecular Properties
| Compound Name | [2-chloro-4-[[1-[[3-[(1R)-1-hydroxyoctyl]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-(4-chlorophenyl)methanone |
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| PubChem CID | 57413115 |
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| Molecular Formula | C34H41Cl2NO3 |
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| Molecular Weight | 582.61 g/mol |
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| Exact Mass | 581.25 |
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| IUPAC Name | [2-chloro-4-[[1-[[3-[(1R)-1-hydroxyoctyl]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-(4-chlorophenyl)methanone |
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| SMILES | CCCCCCC[C@@H](O)c1cccc(CN2CCC(COc3ccc(C(=O)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 |
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| InChI | InChI=1S/C34H41Cl2NO3/c1-2-3-4-5-6-10-33(38)28-9-7-8-26(21-28)23-37-19-17-25(18-20-37)24-40-30-15-16-31(32(36)22-30)34(39)27-11-13-29(35)14-12-27/h7-9,11-16,21-22,25,33,38H,2-6,10,17-20,23-24H2,1H3/t33-/m1/s1 |
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| InChIKey | LIYJJEMYWXEXPM-MGBGTMOVSA-N |
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| XLogP | 8.91 |
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| TPSA | 49.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 582.61 |
| LogP ≤ 5 | 8.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-chloro-4-[[1-[[3-[(1R)-1-hydroxyoctyl]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-chloro-4-[[1-[[3-[(1R)-1-hydroxyoctyl]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-(4-chlorophenyl)methanone (CID 57413115) is [2-chloro-4-[[1-[[3-[(1R)-1-hydroxyoctyl]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-chloro-4-[[1-[[3-[(1R)-1-hydroxyoctyl]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-chloro-4-[[1-[[3-[(1R)-1-hydroxyoctyl]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-(4-chlorophenyl)methanone is CCCCCCC[C@@H](O)c1cccc(CN2CCC(COc3ccc(C(=O)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1.
What is the InChIKey of [2-chloro-4-[[1-[[3-[(1R)-1-hydroxyoctyl]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-(4-chlorophenyl)methanone?
The InChIKey is LIYJJEMYWXEXPM-MGBGTMOVSA-N. The full InChI is InChI=1S/C34H41Cl2NO3/c1-2-3-4-5-6-10-33(38)28-9-7-8-26(21-28)23-37-19-17-25(18-20-37)24-40-30-15-16-31(32(36)22-30)34(39)27-11-13-29(35)14-12-27/h7-9,11-16,21-22,25,33,38H,2-6,10,17-20,23-24H2,1H3/t33-/m1/s1.
What are the key properties of [2-chloro-4-[[1-[[3-[(1R)-1-hydroxyoctyl]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-(4-chlorophenyl)methanone?
[2-chloro-4-[[1-[[3-[(1R)-1-hydroxyoctyl]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-(4-chlorophenyl)methanone has a molecular weight of 582.61 g/mol, XLogP of 8.91, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[1-[[3-[(1R)-1-hydroxyoctyl]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 57413115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).