tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate

C36H56N2O14 — CID 162116260

About tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate (PubChem CID 162116260) has the molecular formula C36H56N2O14 and a molecular weight of 740.84 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate
• PubChem CID: 162116260
• Molecular Formula: C36H56N2O14
• Molecular Weight: 740.84 g/mol
• Exact Mass: 740.37
• IUPAC Name: tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate
• SMILES: CC(C)(C)OC(=O)COCCOCCOCCOc1ccc(N)cc1.CC(C)(C)OC(=O)COCCOCCOCCOc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C18H27NO8.C18H29NO6/c1-18(2,3)27-17(20)14-25-11-10-23-8-9-24-12-13-26-16-6-4-15(5-7-16)19(21)22;1-18(2,3)25-17(20)14-23-11-10-21-8-9-22-12-13-24-16-6-4-15(19)5-7-16/h4-7H,8-14H2,1-3H3;4-7H,8-14,19H2,1-3H3
• InChIKey: ZGUNAJYFPVZRTA-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 195.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.84
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate?

The IUPAC name of tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate (CID 162116260) is tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate.

What is the SMILES notation for tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate?

The canonical SMILES for tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate is CC(C)(C)OC(=O)COCCOCCOCCOc1ccc(N)cc1.CC(C)(C)OC(=O)COCCOCCOCCOc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate?

The InChIKey is ZGUNAJYFPVZRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO8.C18H29NO6/c1-18(2,3)27-17(20)14-25-11-10-23-8-9-24-12-13-26-16-6-4-15(5-7-16)19(21)22;1-18(2,3)25-17(20)14-23-11-10-21-8-9-22-12-13-24-16-6-4-15(19)5-7-16/h4-7H,8-14H2,1-3H3;4-7H,8-14,19H2,1-3H3.

What are the key properties of tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate?

tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 740.84 g/mol, XLogP of 4.40, 25 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 162116260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).