tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate

C31H44ClNO12 — CID 171765955

About tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate

tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate (PubChem CID 171765955) has the molecular formula C31H44ClNO12 and a molecular weight of 658.14 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
• PubChem CID: 171765955
• Molecular Formula: C31H44ClNO12
• Molecular Weight: 658.14 g/mol
• Exact Mass: 657.26
• IUPAC Name: tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(OCCOCCOCCOCCOCCOCCOCCOc2cc(Cl)cc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C31H44ClNO12/c1-31(2,3)45-30(34)25-4-6-28(7-5-25)43-20-18-41-16-14-39-12-10-37-8-9-38-11-13-40-15-17-42-19-21-44-29-23-26(32)22-27(24-29)33(35)36/h4-7,22-24H,8-21H2,1-3H3
• InChIKey: SQFIHWUOTACVQZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 143.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.14
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?

The IUPAC name of tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate (CID 171765955) is tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate.

What is the SMILES notation for tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?

The canonical SMILES for tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate is CC(C)(C)OC(=O)c1ccc(OCCOCCOCCOCCOCCOCCOCCOc2cc(Cl)cc([N+](=O)[O-])c2)cc1.

What is the InChIKey of tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?

The InChIKey is SQFIHWUOTACVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClNO12/c1-31(2,3)45-30(34)25-4-6-28(7-5-25)43-20-18-41-16-14-39-12-10-37-8-9-38-11-13-40-15-17-42-19-21-44-29-23-26(32)22-27(24-29)33(35)36/h4-7,22-24H,8-21H2,1-3H3.

What are the key properties of tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?

tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate has a molecular weight of 658.14 g/mol, XLogP of 4.76, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate is sourced from PubChem (CID 171765955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).