About bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate
bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate (PubChem CID 158792276) has the molecular formula C30H29ClF2NO3+
and a molecular weight of 525.02 g/mol. Its IUPAC name is bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate.
Molecular Properties
| Compound Name | bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate |
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| PubChem CID | 158792276 |
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| Molecular Formula | C30H29ClF2NO3+ |
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| Molecular Weight | 525.02 g/mol |
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| Exact Mass | 524.18 |
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| IUPAC Name | bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate |
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| SMILES | O=C(C[C@H]1C[N+]2(CC(=O)c3ccc(Cl)cc3)CCC1CC2)OC(c1cccc(F)c1)c1cccc(F)c1 |
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| InChI | InChI=1S/C30H29ClF2NO3/c31-25-9-7-21(8-10-25)28(35)19-34-13-11-20(12-14-34)24(18-34)17-29(36)37-30(22-3-1-5-26(32)15-22)23-4-2-6-27(33)16-23/h1-10,15-16,20,24,30H,11-14,17-19H2/q+1/t20?,24-,34?/m0/s1 |
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| InChIKey | ISKUJSLYFRJJAE-VVIFUPKXSA-N |
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| XLogP | 6.38 |
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| TPSA | 43.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.02 |
| LogP ≤ 5 | 6.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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 bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate?
The IUPAC name of bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate (CID 158792276) is bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate.
What is the SMILES notation for bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate?
The canonical SMILES for bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate is O=C(C[C@H]1C[N+]2(CC(=O)c3ccc(Cl)cc3)CCC1CC2)OC(c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate?
The InChIKey is ISKUJSLYFRJJAE-VVIFUPKXSA-N. The full InChI is InChI=1S/C30H29ClF2NO3/c31-25-9-7-21(8-10-25)28(35)19-34-13-11-20(12-14-34)24(18-34)17-29(36)37-30(22-3-1-5-26(32)15-22)23-4-2-6-27(33)16-23/h1-10,15-16,20,24,30H,11-14,17-19H2/q+1/t20?,24-,34?/m0/s1.
What are the key properties of bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate?
bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate has a molecular weight of 525.02 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate is sourced from PubChem (CID 158792276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).