About [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate
[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate (PubChem CID 58096443) has the molecular formula C27H34Cl2N3O6P
and a molecular weight of 598.46 g/mol. Its IUPAC name is [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate.
Molecular Properties
| Compound Name | [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate |
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| PubChem CID | 58096443 |
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| Molecular Formula | C27H34Cl2N3O6P |
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| Molecular Weight | 598.46 g/mol |
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| Exact Mass | 597.16 |
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| IUPAC Name | [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate |
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| SMILES | CC(C)C(OP(=O)(O)O)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21 |
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| InChI | InChI=1S/C27H34Cl2N3O6P/c1-19(2)27(38-39(34,35)36)32-24-18-21(10-8-20(24)9-11-25(32)33)37-17-4-3-12-30-13-15-31(16-14-30)23-7-5-6-22(28)26(23)29/h5-11,18-19,27H,3-4,12-17H2,1-2H3,(H2,34,35,36) |
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| InChIKey | CLYWLKJVMYJIAT-UHFFFAOYSA-N |
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| XLogP | 5.55 |
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| TPSA | 104.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.46 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate?
The IUPAC name of [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate (CID 58096443) is [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate.
What is the SMILES notation for [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate?
The canonical SMILES for [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate is CC(C)C(OP(=O)(O)O)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.
What is the InChIKey of [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate?
The InChIKey is CLYWLKJVMYJIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N3O6P/c1-19(2)27(38-39(34,35)36)32-24-18-21(10-8-20(24)9-11-25(32)33)37-17-4-3-12-30-13-15-31(16-14-30)23-7-5-6-22(28)26(23)29/h5-11,18-19,27H,3-4,12-17H2,1-2H3,(H2,34,35,36).
What are the key properties of [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate?
[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate has a molecular weight of 598.46 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate is sourced from PubChem (CID 58096443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).