nonyl 8-[4,4-difluoropentyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C47H91F2NO4 — CID 170227678

IUPACnonyl 8-[4,4-difluoropentyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCC(C)(F)F
InChIInChI=1S/C47H91F2NO4/c1-5-8-11-14-17-26-33-43-53-45(51)37-29-22-18-24-31-40-50(42-34-39-47(4,48)49)41-32-25-19-23-30-38-46(52)54-44(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h44H,5-43H2,1-4H3
InChIKeyURAZSOWCQCZUQI-UHFFFAOYSA-N
MW772.24 g/mol
LogP15.11
Rot. Bonds43

About nonyl 8-[4,4-difluoropentyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

nonyl 8-[4,4-difluoropentyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 170227678) has the molecular formula C47H91F2NO4 and a molecular weight of 772.24 g/mol. Its IUPAC name is nonyl 8-[4,4-difluoropentyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[4,4-difluoropentyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID170227678
Molecular FormulaC47H91F2NO4
Molecular Weight772.24 g/mol
Exact Mass771.69
IUPAC Namenonyl 8-[4,4-difluoropentyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCC(C)(F)F
InChIInChI=1S/C47H91F2NO4/c1-5-8-11-14-17-26-33-43-53-45(51)37-29-22-18-24-31-40-50(42-34-39-47(4,48)49)41-32-25-19-23-30-38-46(52)54-44(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h44H,5-43H2,1-4H3
InChIKeyURAZSOWCQCZUQI-UHFFFAOYSA-N
XLogP15.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.24
LogP ≤ 515.11
H-Bond Donors ≤ 50
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 nonyl 8-[4,4-difluoropentyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of nonyl 8-[4,4-difluoropentyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 170227678) is nonyl 8-[4,4-difluoropentyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[4,4-difluoropentyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for nonyl 8-[4,4-difluoropentyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCC(C)(F)F.
What is the InChIKey of nonyl 8-[4,4-difluoropentyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is URAZSOWCQCZUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91F2NO4/c1-5-8-11-14-17-26-33-43-53-45(51)37-29-22-18-24-31-40-50(42-34-39-47(4,48)49)41-32-25-19-23-30-38-46(52)54-44(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h44H,5-43H2,1-4H3.
What are the key properties of nonyl 8-[4,4-difluoropentyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
nonyl 8-[4,4-difluoropentyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 772.24 g/mol, XLogP of 15.11, 43 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[4,4-difluoropentyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 170227678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).