[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methyl-2-nitrophenyl]methyl (4-nitrophenyl) carbonate

C31H43ClN2O13 — CID 158084344

About [4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methyl-2-nitrophenyl]methyl (4-nitrophenyl) carbonate

[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methyl-2-nitrophenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 158084344) has the molecular formula C31H43ClN2O13 and a molecular weight of 687.14 g/mol. Its IUPAC name is [4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methyl-2-nitrophenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methyl-2-nitrophenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 158084344
• Molecular Formula: C31H43ClN2O13
• Molecular Weight: 687.14 g/mol
• Exact Mass: 686.25
• IUPAC Name: [4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methyl-2-nitrophenyl]methyl (4-nitrophenyl) carbonate
• SMILES: Cc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OCCOCCOCCOCCOCCOCCCCCCCl
• InChI: InChI=1S/C31H43ClN2O13/c1-25-22-26(24-46-31(35)47-28-8-6-27(7-9-28)33(36)37)29(34(38)39)23-30(25)45-21-20-44-19-18-43-17-16-42-15-14-41-13-12-40-11-5-3-2-4-10-32/h6-9,22-23H,2-5,10-21,24H2,1H3
• InChIKey: FNIGGEAUBMNBED-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 177.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.14
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methyl-2-nitrophenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methyl-2-nitrophenyl]methyl (4-nitrophenyl) carbonate (CID 158084344) is [4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methyl-2-nitrophenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methyl-2-nitrophenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methyl-2-nitrophenyl]methyl (4-nitrophenyl) carbonate is Cc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OCCOCCOCCOCCOCCOCCCCCCCl.

What is the InChIKey of [4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methyl-2-nitrophenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is FNIGGEAUBMNBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN2O13/c1-25-22-26(24-46-31(35)47-28-8-6-27(7-9-28)33(36)37)29(34(38)39)23-30(25)45-21-20-44-19-18-43-17-16-42-15-14-41-13-12-40-11-5-3-2-4-10-32/h6-9,22-23H,2-5,10-21,24H2,1H3.

What are the key properties of [4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methyl-2-nitrophenyl]methyl (4-nitrophenyl) carbonate?

[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methyl-2-nitrophenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 687.14 g/mol, XLogP of 5.79, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methyl-2-nitrophenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 158084344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).