2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl N-tert-butylcarbamate

C₃₅H₄₂N₂O₅ — CID 18007961

About 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl N-tert-butylcarbamate

2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl N-tert-butylcarbamate (PubChem CID 18007961) has the molecular formula C₃₅H₄₂N₂O₅ and a molecular weight of 570.73 g/mol. Its IUPAC name is 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl N-tert-butylcarbamate.

Molecular Properties

• Compound Name: 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl N-tert-butylcarbamate
• PubChem CID: 18007961
• Molecular Formula: C₃₅H₄₂N₂O₅
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.31
• IUPAC Name: 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl N-tert-butylcarbamate
• SMILES: CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCOC(=O)NC(C)(C)C)c4c3)cc12
• InChI: InChI=1S/C35H42N2O5/c1-25(38)36-19-17-28-11-7-9-26-13-15-30(23-32(26)28)40-20-5-6-21-41-31-16-14-27-10-8-12-29(33(27)24-31)18-22-42-34(39)37-35(2,3)4/h7-16,23-24H,5-6,17-22H2,1-4H3,(H,36,38)(H,37,39)
• InChIKey: WKBPMGNKTGQAEN-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl N-tert-butylcarbamate?

The IUPAC name of 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl N-tert-butylcarbamate (CID 18007961) is 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl N-tert-butylcarbamate.

What is the SMILES notation for 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl N-tert-butylcarbamate?

The canonical SMILES for 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl N-tert-butylcarbamate is CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCOC(=O)NC(C)(C)C)c4c3)cc12.

What is the InChIKey of 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl N-tert-butylcarbamate?

The InChIKey is WKBPMGNKTGQAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O5/c1-25(38)36-19-17-28-11-7-9-26-13-15-30(23-32(26)28)40-20-5-6-21-41-31-16-14-27-10-8-12-29(33(27)24-31)18-22-42-34(39)37-35(2,3)4/h7-16,23-24H,5-6,17-22H2,1-4H3,(H,36,38)(H,37,39).

What are the key properties of 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl N-tert-butylcarbamate?

2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl N-tert-butylcarbamate has a molecular weight of 570.73 g/mol, XLogP of 6.98, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl N-tert-butylcarbamate is sourced from PubChem (CID 18007961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18007961 — identifiers, structure, computed properties (public domain)

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