About dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate
dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate (PubChem CID 58052628) has the molecular formula C47H44N2O8P2
and a molecular weight of 826.82 g/mol. Its IUPAC name is dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate.
Molecular Properties
| Compound Name | dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate |
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| PubChem CID | 58052628 |
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| Molecular Formula | C47H44N2O8P2 |
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| Molecular Weight | 826.82 g/mol |
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| Exact Mass | 826.26 |
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| IUPAC Name | dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate |
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| SMILES | O=P(OCc1ccccc1)(OCc1ccccc1)Oc1cccc(-c2cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)c3cc(N4CCCC4)ccc3n2)c1 |
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| InChI | InChI=1S/C47H44N2O8P2/c50-58(52-33-37-16-5-1-6-17-37,53-34-38-18-7-2-8-19-38)56-43-25-15-24-41(30-43)46-32-47(44-31-42(26-27-45(44)48-46)49-28-13-14-29-49)57-59(51,54-35-39-20-9-3-10-21-39)55-36-40-22-11-4-12-23-40/h1-12,15-27,30-32H,13-14,28-29,33-36H2 |
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| InChIKey | LKWBOPXHMRFVOE-UHFFFAOYSA-N |
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| XLogP | 12.34 |
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| TPSA | 105.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 59 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 826.82 |
| LogP ≤ 5 | 12.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate?
The IUPAC name of dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate (CID 58052628) is dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate.
What is the SMILES notation for dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate?
The canonical SMILES for dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate is O=P(OCc1ccccc1)(OCc1ccccc1)Oc1cccc(-c2cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)c3cc(N4CCCC4)ccc3n2)c1.
What is the InChIKey of dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate?
The InChIKey is LKWBOPXHMRFVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N2O8P2/c50-58(52-33-37-16-5-1-6-17-37,53-34-38-18-7-2-8-19-38)56-43-25-15-24-41(30-43)46-32-47(44-31-42(26-27-45(44)48-46)49-28-13-14-29-49)57-59(51,54-35-39-20-9-3-10-21-39)55-36-40-22-11-4-12-23-40/h1-12,15-27,30-32H,13-14,28-29,33-36H2.
What are the key properties of dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate?
dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate has a molecular weight of 826.82 g/mol, XLogP of 12.34, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate is sourced from PubChem (CID 58052628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).