About [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 3-(4-sulfamoylphenyl)propanoate
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 3-(4-sulfamoylphenyl)propanoate (PubChem CID 54584667) has the molecular formula C23H26N2O10S
and a molecular weight of 522.53 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 3-(4-sulfamoylphenyl)propanoate.
Molecular Properties
| Compound Name | [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 3-(4-sulfamoylphenyl)propanoate |
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| PubChem CID | 54584667 |
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| Molecular Formula | C23H26N2O10S |
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| Molecular Weight | 522.53 g/mol |
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| Exact Mass | 522.13 |
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| IUPAC Name | [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 3-(4-sulfamoylphenyl)propanoate |
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| SMILES | COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)CCc1ccc(S(N)(=O)=O)cc1 |
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| InChI | InChI=1S/C23H26N2O10S/c1-32-21-16-18(8-12-22(26)33-14-2-3-15-34-25(28)29)6-11-20(21)35-23(27)13-7-17-4-9-19(10-5-17)36(24,30)31/h4-6,8-12,16H,2-3,7,13-15H2,1H3,(H2,24,30,31)/b12-8+ |
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| InChIKey | USKFDRXEOZVGAS-XYOKQWHBSA-N |
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| XLogP | 2.43 |
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| TPSA | 174.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 14 |
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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 | 522.53 |
| LogP ≤ 5 | 2.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 3-(4-sulfamoylphenyl)propanoate?
The IUPAC name of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 3-(4-sulfamoylphenyl)propanoate (CID 54584667) is [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 3-(4-sulfamoylphenyl)propanoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 3-(4-sulfamoylphenyl)propanoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 3-(4-sulfamoylphenyl)propanoate is COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)CCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 3-(4-sulfamoylphenyl)propanoate?
The InChIKey is USKFDRXEOZVGAS-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H26N2O10S/c1-32-21-16-18(8-12-22(26)33-14-2-3-15-34-25(28)29)6-11-20(21)35-23(27)13-7-17-4-9-19(10-5-17)36(24,30)31/h4-6,8-12,16H,2-3,7,13-15H2,1H3,(H2,24,30,31)/b12-8+.
What are the key properties of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 3-(4-sulfamoylphenyl)propanoate?
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 3-(4-sulfamoylphenyl)propanoate has a molecular weight of 522.53 g/mol, XLogP of 2.43, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 3-(4-sulfamoylphenyl)propanoate is sourced from PubChem (CID 54584667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).