4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate

C16H20F2O4 — CID 91717275

IUPAC4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate
SMILESCC(C)COC(=O)CCC(=O)OC(C)c1c(F)cccc1F
InChIInChI=1S/C16H20F2O4/c1-10(2)9-21-14(19)7-8-15(20)22-11(3)16-12(17)5-4-6-13(16)18/h4-6,10-11H,7-9H2,1-3H3
InChIKeyUVEKJCXLQQOMPH-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.55
Rot. Bonds7

About 4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate

4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate (PubChem CID 91717275) has the molecular formula C16H20F2O4 and a molecular weight of 314.33 g/mol. Its IUPAC name is 4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate.

Molecular Properties

Compound Name4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate
PubChem CID91717275
Molecular FormulaC16H20F2O4
Molecular Weight314.33 g/mol
Exact Mass314.13
IUPAC Name4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate
SMILESCC(C)COC(=O)CCC(=O)OC(C)c1c(F)cccc1F
InChIInChI=1S/C16H20F2O4/c1-10(2)9-21-14(19)7-8-15(20)22-11(3)16-12(17)5-4-6-13(16)18/h4-6,10-11H,7-9H2,1-3H3
InChIKeyUVEKJCXLQQOMPH-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate
CID 91707974
2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate
CID 167520753
1,3-difluoro-2-[1-(2-methylpropoxy)ethyl]benzene
CID 91717246
1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate
CID 91731999
1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91704405
2-methylpropyl 2,6-difluorobenzoate
CID 587969
4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719011
2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate
CID 146794559
bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate
CID 23502306
2-methylpropyl 3-fluoropropanoate
CID 140916120
1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate
CID 91710746
1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate
CID 91716758

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate?
The IUPAC name of 4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate (CID 91717275) is 4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate.
What is the SMILES notation for 4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate?
The canonical SMILES for 4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate is CC(C)COC(=O)CCC(=O)OC(C)c1c(F)cccc1F.
What is the InChIKey of 4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate?
The InChIKey is UVEKJCXLQQOMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O4/c1-10(2)9-21-14(19)7-8-15(20)22-11(3)16-12(17)5-4-6-13(16)18/h4-6,10-11H,7-9H2,1-3H3.
What are the key properties of 4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate?
4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate has a molecular weight of 314.33 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate is sourced from PubChem (CID 91717275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).