About [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate
[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate (PubChem CID 11376999) has the molecular formula C31H22Cl2F2N2O5
and a molecular weight of 611.43 g/mol. Its IUPAC name is [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate.
Molecular Properties
| Compound Name | [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate |
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| PubChem CID | 11376999 |
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| Molecular Formula | C31H22Cl2F2N2O5 |
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| Molecular Weight | 611.43 g/mol |
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| Exact Mass | 610.09 |
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| IUPAC Name | [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate |
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| SMILES | O=C(OCC(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1)Oc1ccc([N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C31H22Cl2F2N2O5/c32-23-5-1-19(2-6-23)30(20-3-7-24(33)8-4-20)36-16-22(17-36)29(21-13-25(34)15-26(35)14-21)18-41-31(38)42-28-11-9-27(10-12-28)37(39)40/h1-15,30H,16-18H2 |
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| InChIKey | LTTVSJQZENMTLY-UHFFFAOYSA-N |
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| XLogP | 8.25 |
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| TPSA | 81.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 611.43 |
| LogP ≤ 5 | 8.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate?
The IUPAC name of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate (CID 11376999) is [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate is O=C(OCC(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate?
The InChIKey is LTTVSJQZENMTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2F2N2O5/c32-23-5-1-19(2-6-23)30(20-3-7-24(33)8-4-20)36-16-22(17-36)29(21-13-25(34)15-26(35)14-21)18-41-31(38)42-28-11-9-27(10-12-28)37(39)40/h1-15,30H,16-18H2.
What are the key properties of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate?
[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate has a molecular weight of 611.43 g/mol, XLogP of 8.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 11376999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).