2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclooctylhexoxy)ethoxy]ethyl]carbamate

C25H43F2NO5 — CID 165403527

IUPAC2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclooctylhexoxy)ethoxy]ethyl]carbamate
SMILESCC#CC(F)(F)OCCOC(=O)NCCOCCOCCCCCCC1CCCCCCC1
InChIInChI=1S/C25H43F2NO5/c1-2-15-25(26,27)33-22-21-32-24(29)28-16-18-31-20-19-30-17-11-7-6-10-14-23-12-8-4-3-5-9-13-23/h23H,3-14,16-22H2,1H3,(H,28,29)
InChIKeyNOKGDFVAXUMYAY-UHFFFAOYSA-N
MW475.62 g/mol
LogP5.69
Rot. Bonds17

About 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclooctylhexoxy)ethoxy]ethyl]carbamate

2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclooctylhexoxy)ethoxy]ethyl]carbamate (PubChem CID 165403527) has the molecular formula C25H43F2NO5 and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclooctylhexoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclooctylhexoxy)ethoxy]ethyl]carbamate
PubChem CID165403527
Molecular FormulaC25H43F2NO5
Molecular Weight475.62 g/mol
Exact Mass475.31
IUPAC Name2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclooctylhexoxy)ethoxy]ethyl]carbamate
SMILESCC#CC(F)(F)OCCOC(=O)NCCOCCOCCCCCCC1CCCCCCC1
InChIInChI=1S/C25H43F2NO5/c1-2-15-25(26,27)33-22-21-32-24(29)28-16-18-31-20-19-30-17-11-7-6-10-14-23-12-8-4-3-5-9-13-23/h23H,3-14,16-22H2,1H3,(H,28,29)
InChIKeyNOKGDFVAXUMYAY-UHFFFAOYSA-N
XLogP5.69
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclooctylhexoxy)ethoxy]ethyl]carbamate?
The IUPAC name of 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclooctylhexoxy)ethoxy]ethyl]carbamate (CID 165403527) is 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclooctylhexoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclooctylhexoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclooctylhexoxy)ethoxy]ethyl]carbamate is CC#CC(F)(F)OCCOC(=O)NCCOCCOCCCCCCC1CCCCCCC1.
What is the InChIKey of 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclooctylhexoxy)ethoxy]ethyl]carbamate?
The InChIKey is NOKGDFVAXUMYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43F2NO5/c1-2-15-25(26,27)33-22-21-32-24(29)28-16-18-31-20-19-30-17-11-7-6-10-14-23-12-8-4-3-5-9-13-23/h23H,3-14,16-22H2,1H3,(H,28,29).
What are the key properties of 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclooctylhexoxy)ethoxy]ethyl]carbamate?
2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclooctylhexoxy)ethoxy]ethyl]carbamate has a molecular weight of 475.62 g/mol, XLogP of 5.69, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclooctylhexoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 165403527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).