About [1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
[1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate (PubChem CID 76828744) has the molecular formula C35H34FN2O3+
and a molecular weight of 549.67 g/mol. Its IUPAC name is [1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate.
Molecular Properties
| Compound Name | [1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate |
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| PubChem CID | 76828744 |
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| Molecular Formula | C35H34FN2O3+ |
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| Molecular Weight | 549.67 g/mol |
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| Exact Mass | 549.25 |
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| IUPAC Name | [1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate |
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| SMILES | O=C(C[N+]12CCC(CC1)C(OC(=O)C(Nc1ccccc1)c1ccccc1)C2)c1ccc(-c2ccc(F)cc2)cc1 |
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| InChI | InChI=1S/C35H34FN2O3/c36-30-17-15-26(16-18-30)25-11-13-27(14-12-25)32(39)23-38-21-19-28(20-22-38)33(24-38)41-35(40)34(29-7-3-1-4-8-29)37-31-9-5-2-6-10-31/h1-18,28,33-34,37H,19-24H2/q+1 |
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| InChIKey | SCZJCIVNVFFPSI-UHFFFAOYSA-N |
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| XLogP | 6.68 |
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| TPSA | 55.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.67 |
| LogP ≤ 5 | 6.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?
The IUPAC name of [1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate (CID 76828744) is [1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate.
What is the SMILES notation for [1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?
The canonical SMILES for [1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate is O=C(C[N+]12CCC(CC1)C(OC(=O)C(Nc1ccccc1)c1ccccc1)C2)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of [1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?
The InChIKey is SCZJCIVNVFFPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN2O3/c36-30-17-15-26(16-18-30)25-11-13-27(14-12-25)32(39)23-38-21-19-28(20-22-38)33(24-38)41-35(40)34(29-7-3-1-4-8-29)37-31-9-5-2-6-10-31/h1-18,28,33-34,37H,19-24H2/q+1.
What are the key properties of [1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?
[1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate has a molecular weight of 549.67 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate is sourced from PubChem (CID 76828744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).