About 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate (PubChem CID 18979875) has the molecular formula C25H31ClFNO7S
and a molecular weight of 544.04 g/mol. Its IUPAC name is 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate.
Molecular Properties
| Compound Name | 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate |
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| PubChem CID | 18979875 |
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| Molecular Formula | C25H31ClFNO7S |
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| Molecular Weight | 544.04 g/mol |
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| Exact Mass | 543.15 |
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| IUPAC Name | 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate |
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| SMILES | CCOCCOC(=O)C1=C(C(=O)N(C(=O)CC)c2cc(SCC(=O)OCC)c(Cl)cc2F)CCCC1 |
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| InChI | InChI=1S/C25H31ClFNO7S/c1-4-22(29)28(20-14-21(18(26)13-19(20)27)36-15-23(30)34-6-3)24(31)16-9-7-8-10-17(16)25(32)35-12-11-33-5-2/h13-14H,4-12,15H2,1-3H3 |
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| InChIKey | HAXZVUCMVDMMEH-UHFFFAOYSA-N |
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| XLogP | 4.85 |
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| TPSA | 99.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.04 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate (CID 18979875) is 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate is CCOCCOC(=O)C1=C(C(=O)N(C(=O)CC)c2cc(SCC(=O)OCC)c(Cl)cc2F)CCCC1.
What is the InChIKey of 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The InChIKey is HAXZVUCMVDMMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFNO7S/c1-4-22(29)28(20-14-21(18(26)13-19(20)27)36-15-23(30)34-6-3)24(31)16-9-7-8-10-17(16)25(32)35-12-11-33-5-2/h13-14H,4-12,15H2,1-3H3.
What are the key properties of 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate has a molecular weight of 544.04 g/mol, XLogP of 4.85, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 18979875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).