[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 3-(4-sulfamoylphenyl)propanoate

C23H26N2O10S — CID 54584667

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
• PubChem CID: 54584667
• Molecular Formula: C23H26N2O10S
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.13
• IUPAC Name: [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 3-(4-sulfamoylphenyl)propanoate
• SMILES: COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)CCc1ccc(S(N)(=O)=O)cc1
• 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+
• InChIKey: USKFDRXEOZVGAS-XYOKQWHBSA-N
• XLogP: 2.43
• TPSA: 174.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).