tert-butyl N-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C23H38ClN3O9 — CID 168818071

About tert-butyl N-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 168818071) has the molecular formula C23H38ClN3O9 and a molecular weight of 536.02 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 168818071
• Molecular Formula: C23H38ClN3O9
• Molecular Weight: 536.02 g/mol
• Exact Mass: 535.23
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCNc1cc(Cl)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H38ClN3O9/c1-23(2,3)36-22(28)26-5-7-32-9-11-34-13-15-35-14-12-33-10-8-31-6-4-25-20-16-19(24)17-21(18-20)27(29)30/h16-18,25H,4-15H2,1-3H3,(H,26,28)
• InChIKey: XEUKFOCJBXOUIT-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 139.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.02
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 168818071) is tert-butyl N-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCNc1cc(Cl)cc([N+](=O)[O-])c1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is XEUKFOCJBXOUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38ClN3O9/c1-23(2,3)36-22(28)26-5-7-32-9-11-34-13-15-35-14-12-33-10-8-31-6-4-25-20-16-19(24)17-21(18-20)27(29)30/h16-18,25H,4-15H2,1-3H3,(H,26,28).

What are the key properties of tert-butyl N-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 536.02 g/mol, XLogP of 3.27, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-[2-[2-(3-chloro-5-nitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 168818071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).