About ethyl 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]phenoxy]acetate
ethyl 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]phenoxy]acetate (PubChem CID 147557628) has the molecular formula C27H26ClFN4O5
and a molecular weight of 540.98 g/mol. Its IUPAC name is ethyl 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]phenoxy]acetate.
Molecular Properties
| Compound Name | ethyl 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]phenoxy]acetate |
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| PubChem CID | 147557628 |
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| Molecular Formula | C27H26ClFN4O5 |
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| Molecular Weight | 540.98 g/mol |
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| Exact Mass | 540.16 |
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| IUPAC Name | ethyl 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]phenoxy]acetate |
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| SMILES | [H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)OCC)cc2C(=O)Cc2ccc(Cl)cn2)c(F)c1)N(C)C |
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| InChI | InChI=1S/C27H26ClFN4O5/c1-4-37-25(35)15-38-19-8-10-23(21(13-19)24(34)12-18-7-6-17(28)14-31-18)32-27(36)20-9-5-16(11-22(20)29)26(30)33(2)3/h5-11,13-14,30H,4,12,15H2,1-3H3,(H,32,36)/b30-26- |
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| InChIKey | FRZLBHLTUKTOPO-BXVZCJGGSA-N |
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| XLogP | 4.38 |
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| TPSA | 121.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.98 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]phenoxy]acetate (CID 147557628) is ethyl 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]phenoxy]acetate is [H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)OCC)cc2C(=O)Cc2ccc(Cl)cn2)c(F)c1)N(C)C.
What is the InChIKey of ethyl 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]phenoxy]acetate?
The InChIKey is FRZLBHLTUKTOPO-BXVZCJGGSA-N. The full InChI is InChI=1S/C27H26ClFN4O5/c1-4-37-25(35)15-38-19-8-10-23(21(13-19)24(34)12-18-7-6-17(28)14-31-18)32-27(36)20-9-5-16(11-22(20)29)26(30)33(2)3/h5-11,13-14,30H,4,12,15H2,1-3H3,(H,32,36)/b30-26-.
What are the key properties of ethyl 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]phenoxy]acetate?
ethyl 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]phenoxy]acetate has a molecular weight of 540.98 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]phenoxy]acetate is sourced from PubChem (CID 147557628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).