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

C35H42N2O5 — CID 18007961

IUPAC2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl N-tert-butylcarbamate
SMILESCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCOC(=O)NC(C)(C)C)c4c3)cc12
InChIInChI=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)
InChIKeyWKBPMGNKTGQAEN-UHFFFAOYSA-N
MW570.73 g/mol
LogP6.98
Rot. Bonds13

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 Name2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl N-tert-butylcarbamate
PubChem CID18007961
Molecular FormulaC35H42N2O5
Molecular Weight570.73 g/mol
Exact Mass570.31
IUPAC Name2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl N-tert-butylcarbamate
SMILESCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCOC(=O)NC(C)(C)C)c4c3)cc12
InChIInChI=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)
InChIKeyWKBPMGNKTGQAEN-UHFFFAOYSA-N
XLogP6.98
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).