About 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate
1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate (PubChem CID 87384244) has the molecular formula C29H35ClN2O7
and a molecular weight of 559.06 g/mol. Its IUPAC name is 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate.
Molecular Properties
| Compound Name | 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate |
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| PubChem CID | 87384244 |
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| Molecular Formula | C29H35ClN2O7 |
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| Molecular Weight | 559.06 g/mol |
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| Exact Mass | 558.21 |
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| IUPAC Name | 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate |
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| SMILES | COc1cc(OC)c(C2CCNC2C(C)OC(C)=O)c(O)c1C(=O)CC(=O)c1cccc(N2CCCC2)c1Cl |
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| InChI | InChI=1S/C29H35ClN2O7/c1-16(39-17(2)33)28-19(10-11-31-28)25-23(37-3)15-24(38-4)26(29(25)36)22(35)14-21(34)18-8-7-9-20(27(18)30)32-12-5-6-13-32/h7-9,15-16,19,28,31,36H,5-6,10-14H2,1-4H3 |
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| InChIKey | CYLSRDVQKSZWAG-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 114.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 559.06 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate?
The IUPAC name of 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate (CID 87384244) is 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate.
What is the SMILES notation for 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate?
The canonical SMILES for 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate is COc1cc(OC)c(C2CCNC2C(C)OC(C)=O)c(O)c1C(=O)CC(=O)c1cccc(N2CCCC2)c1Cl.
What is the InChIKey of 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate?
The InChIKey is CYLSRDVQKSZWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O7/c1-16(39-17(2)33)28-19(10-11-31-28)25-23(37-3)15-24(38-4)26(29(25)36)22(35)14-21(34)18-8-7-9-20(27(18)30)32-12-5-6-13-32/h7-9,15-16,19,28,31,36H,5-6,10-14H2,1-4H3.
What are the key properties of 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate?
1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate has a molecular weight of 559.06 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate is sourced from PubChem (CID 87384244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).