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

C48H93F2NO4 — CID 167036922

IUPACnonyl 8-[4,4-difluorohexyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCC(F)(F)CC
InChIInChI=1S/C48H93F2NO4/c1-5-9-12-15-18-27-34-44-54-46(52)38-30-23-19-25-32-41-51(43-35-40-48(49,50)8-4)42-33-26-20-24-31-39-47(53)55-45(36-28-21-16-13-10-6-2)37-29-22-17-14-11-7-3/h45H,5-44H2,1-4H3
InChIKeyPHSZZLUBLOLIBK-UHFFFAOYSA-N
MW786.27 g/mol
LogP15.50
Rot. Bonds44

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

nonyl 8-[4,4-difluorohexyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 167036922) has the molecular formula C48H93F2NO4 and a molecular weight of 786.27 g/mol. Its IUPAC name is nonyl 8-[4,4-difluorohexyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[4,4-difluorohexyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID167036922
Molecular FormulaC48H93F2NO4
Molecular Weight786.27 g/mol
Exact Mass785.71
IUPAC Namenonyl 8-[4,4-difluorohexyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCC(F)(F)CC
InChIInChI=1S/C48H93F2NO4/c1-5-9-12-15-18-27-34-44-54-46(52)38-30-23-19-25-32-41-51(43-35-40-48(49,50)8-4)42-33-26-20-24-31-39-47(53)55-45(36-28-21-16-13-10-6-2)37-29-22-17-14-11-7-3/h45H,5-44H2,1-4H3
InChIKeyPHSZZLUBLOLIBK-UHFFFAOYSA-N
XLogP15.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.27
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze nonyl 8-[4,4-difluorohexyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[4,4-difluorohexyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of nonyl 8-[4,4-difluorohexyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 167036922) is nonyl 8-[4,4-difluorohexyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[4,4-difluorohexyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for nonyl 8-[4,4-difluorohexyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCC(F)(F)CC.
What is the InChIKey of nonyl 8-[4,4-difluorohexyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is PHSZZLUBLOLIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H93F2NO4/c1-5-9-12-15-18-27-34-44-54-46(52)38-30-23-19-25-32-41-51(43-35-40-48(49,50)8-4)42-33-26-20-24-31-39-47(53)55-45(36-28-21-16-13-10-6-2)37-29-22-17-14-11-7-3/h45H,5-44H2,1-4H3.
What are the key properties of nonyl 8-[4,4-difluorohexyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
nonyl 8-[4,4-difluorohexyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 786.27 g/mol, XLogP of 15.50, 44 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[4,4-difluorohexyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 167036922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).