5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate

C24H34F4O4 — CID 91726971

IUPAC5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OCc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C24H34F4O4/c1-2-3-4-5-6-7-8-9-10-17-31-22(29)15-12-16-23(30)32-18-19-20(24(26,27)28)13-11-14-21(19)25/h11,13-14H,2-10,12,15-18H2,1H3
InChIKeyWEADWPHFCWJYAM-UHFFFAOYSA-N
MW462.52 g/mol
LogP7.13
Rot. Bonds16

About 5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate

5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate (PubChem CID 91726971) has the molecular formula C24H34F4O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate.

Molecular Properties

Compound Name5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate
PubChem CID91726971
Molecular FormulaC24H34F4O4
Molecular Weight462.52 g/mol
Exact Mass462.24
IUPAC Name5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OCc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C24H34F4O4/c1-2-3-4-5-6-7-8-9-10-17-31-22(29)15-12-16-23(30)32-18-19-20(24(26,27)28)13-11-14-21(19)25/h11,13-14H,2-10,12,15-18H2,1H3
InChIKeyWEADWPHFCWJYAM-UHFFFAOYSA-N
XLogP7.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate
CID 91726947
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate
CID 91726949
4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate
CID 91717995
1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate
CID 91718101
1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate
CID 91719171
1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate
CID 91719042
1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate
CID 91727539
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-nonyl pentanedioate
CID 91708993
5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate
CID 91708997
5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate
CID 91707222
1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate
CID 91727752

Frequently Asked Questions

What is the IUPAC name of 5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate?
The IUPAC name of 5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate (CID 91726971) is 5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate.
What is the SMILES notation for 5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate?
The canonical SMILES for 5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate is CCCCCCCCCCCOC(=O)CCCC(=O)OCc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate?
The InChIKey is WEADWPHFCWJYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F4O4/c1-2-3-4-5-6-7-8-9-10-17-31-22(29)15-12-16-23(30)32-18-19-20(24(26,27)28)13-11-14-21(19)25/h11,13-14H,2-10,12,15-18H2,1H3.
What are the key properties of 5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate?
5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate has a molecular weight of 462.52 g/mol, XLogP of 7.13, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate is sourced from PubChem (CID 91726971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).