[(Z)-4-(4-nitrophenoxy)carbonyloxybut-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate

C30H45ClN2O13 — CID 157460426

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

[(Z)-4-(4-nitrophenoxy)carbonyloxybut-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate (PubChem CID 157460426) has the molecular formula C30H45ClN2O13 and a molecular weight of 677.14 g/mol. Its IUPAC name is [(Z)-4-(4-nitrophenoxy)carbonyloxybut-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: [(Z)-4-(4-nitrophenoxy)carbonyloxybut-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate
• PubChem CID: 157460426
• Molecular Formula: C30H45ClN2O13
• Molecular Weight: 677.14 g/mol
• Exact Mass: 676.26
• IUPAC Name: [(Z)-4-(4-nitrophenoxy)carbonyloxybut-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)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H45ClN2O13/c31-13-3-1-2-4-15-39-20-22-41-19-14-32-29(35)44-25-24-42-23-21-40-16-7-8-28(34)43-17-5-6-18-45-30(36)46-27-11-9-26(10-12-27)33(37)38/h5-6,9-12H,1-4,7-8,13-25H2,(H,32,35)/b6-5-
• InChIKey: BTVYCONCIUHTCM-WAYWQWQTSA-N
• XLogP: 4.58
• TPSA: 180.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.14
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-nitrophenoxy)carbonyloxybut-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate?

The IUPAC name of [(Z)-4-(4-nitrophenoxy)carbonyloxybut-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate (CID 157460426) is [(Z)-4-(4-nitrophenoxy)carbonyloxybut-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate.

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

The canonical SMILES for [(Z)-4-(4-nitrophenoxy)carbonyloxybut-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)Oc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is BTVYCONCIUHTCM-WAYWQWQTSA-N. The full InChI is InChI=1S/C30H45ClN2O13/c31-13-3-1-2-4-15-39-20-22-41-19-14-32-29(35)44-25-24-42-23-21-40-16-7-8-28(34)43-17-5-6-18-45-30(36)46-27-11-9-26(10-12-27)33(37)38/h5-6,9-12H,1-4,7-8,13-25H2,(H,32,35)/b6-5-.

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

[(Z)-4-(4-nitrophenoxy)carbonyloxybut-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate has a molecular weight of 677.14 g/mol, XLogP of 4.58, 28 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-4-(4-nitrophenoxy)carbonyloxybut-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 157460426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).