[(Z)-4-[4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoyloxy]but-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate

C38H59ClN2O17 — CID 148680259

About [(Z)-4-[4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoyloxy]but-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate

[(Z)-4-[4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoyloxy]but-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate (PubChem CID 148680259) has the molecular formula C38H59ClN2O17 and a molecular weight of 851.34 g/mol. Its IUPAC name is [(Z)-4-[4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoyloxy]but-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: [(Z)-4-[4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoyloxy]but-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate
• PubChem CID: 148680259
• Molecular Formula: C38H59ClN2O17
• Molecular Weight: 851.34 g/mol
• Exact Mass: 850.35
• IUPAC Name: [(Z)-4-[4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoyloxy]but-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate
• SMILES: O=C(CCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)OC/C=C\COC(=O)CCCOCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C38H59ClN2O17/c39-15-3-1-2-4-17-48-23-26-51-22-16-40-37(44)56-31-29-52-27-24-49-18-7-9-35(42)54-20-5-6-21-55-36(43)10-8-19-50-25-28-53-30-32-57-38(45)58-34-13-11-33(12-14-34)41(46)47/h5-6,11-14H,1-4,7-10,15-32H2,(H,40,44)/b6-5-
• InChIKey: NRLKXQCYBYHRGD-WAYWQWQTSA-N
• XLogP: 4.94
• TPSA: 224.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.34
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoyloxy]but-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate?

The IUPAC name of [(Z)-4-[4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoyloxy]but-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate (CID 148680259) is [(Z)-4-[4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoyloxy]but-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate.

What is the SMILES notation for [(Z)-4-[4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoyloxy]but-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate?

The canonical SMILES for [(Z)-4-[4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoyloxy]but-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate is O=C(CCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)OC/C=C\COC(=O)CCCOCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [(Z)-4-[4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoyloxy]but-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate?

The InChIKey is NRLKXQCYBYHRGD-WAYWQWQTSA-N. The full InChI is InChI=1S/C38H59ClN2O17/c39-15-3-1-2-4-17-48-23-26-51-22-16-40-37(44)56-31-29-52-27-24-49-18-7-9-35(42)54-20-5-6-21-55-36(43)10-8-19-50-25-28-53-30-32-57-38(45)58-34-13-11-33(12-14-34)41(46)47/h5-6,11-14H,1-4,7-10,15-32H2,(H,40,44)/b6-5-.

What are the key properties of [(Z)-4-[4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoyloxy]but-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate?

[(Z)-4-[4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoyloxy]but-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate has a molecular weight of 851.34 g/mol, XLogP of 4.94, 38 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-4-[4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoyloxy]but-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 148680259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).