About [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-nitrobenzoate
[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 51354266) has the molecular formula C30H25ClN2O5
and a molecular weight of 528.99 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-nitrobenzoate.
Molecular Properties
| Compound Name | [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-nitrobenzoate |
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| PubChem CID | 51354266 |
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| Molecular Formula | C30H25ClN2O5 |
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| Molecular Weight | 528.99 g/mol |
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| Exact Mass | 528.15 |
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| IUPAC Name | [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-nitrobenzoate |
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| SMILES | CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)c3ccc([N+](=O)[O-])cc3)n2C1 |
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| InChI | InChI=1S/C30H25ClN2O5/c1-30(2)16-24-26(19-6-4-3-5-7-19)27(20-8-12-22(31)13-9-20)28(32(24)18-30)25(34)17-38-29(35)21-10-14-23(15-11-21)33(36)37/h3-15H,16-18H2,1-2H3 |
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| InChIKey | YKRMUGLLMHKHJD-UHFFFAOYSA-N |
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| XLogP | 7.01 |
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| TPSA | 91.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.99 |
| LogP ≤ 5 | 7.01 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-nitrobenzoate (CID 51354266) is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-nitrobenzoate is CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)c3ccc([N+](=O)[O-])cc3)n2C1.
What is the InChIKey of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is YKRMUGLLMHKHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O5/c1-30(2)16-24-26(19-6-4-3-5-7-19)27(20-8-12-22(31)13-9-20)28(32(24)18-30)25(34)17-38-29(35)21-10-14-23(15-11-21)33(36)37/h3-15H,16-18H2,1-2H3.
What are the key properties of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-nitrobenzoate?
[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 528.99 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 51354266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).