[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate

C22H19F7O5 — CID 154526951

IUPAC[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate
SMILESCCCCC1COC(c2cc(F)c(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C22H19F7O5/c1-2-3-4-11-9-31-21(32-10-11)12-5-14(23)18(15(24)6-12)20(30)33-13-7-16(25)19(17(26)8-13)34-22(27,28)29/h5-8,11,21H,2-4,9-10H2,1H3
InChIKeyFKKDXUBLEOCCCL-UHFFFAOYSA-N
MW496.38 g/mol
LogP6.21
Rot. Bonds7

About [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate

[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate (PubChem CID 154526951) has the molecular formula C22H19F7O5 and a molecular weight of 496.38 g/mol. Its IUPAC name is [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate
PubChem CID154526951
Molecular FormulaC22H19F7O5
Molecular Weight496.38 g/mol
Exact Mass496.11
IUPAC Name[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate
SMILESCCCCC1COC(c2cc(F)c(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C22H19F7O5/c1-2-3-4-11-9-31-21(32-10-11)12-5-14(23)18(15(24)6-12)20(30)33-13-7-16(25)19(17(26)8-13)34-22(27,28)29/h5-8,11,21H,2-4,9-10H2,1H3
InChIKeyFKKDXUBLEOCCCL-UHFFFAOYSA-N
XLogP6.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.38
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl] 2,6-difluoro-4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]benzoate
CID 122577091
(4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate
CID 162747215
5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane
CID 22910611
2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59328516
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 20653938
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59329888
4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol
CID 90282497
2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59329005
2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane
CID 18961528
[3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate
CID 122500779
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59330123

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate?
The IUPAC name of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate (CID 154526951) is [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate.
What is the SMILES notation for [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate?
The canonical SMILES for [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate is CCCCC1COC(c2cc(F)c(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c2)OC1.
What is the InChIKey of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate?
The InChIKey is FKKDXUBLEOCCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F7O5/c1-2-3-4-11-9-31-21(32-10-11)12-5-14(23)18(15(24)6-12)20(30)33-13-7-16(25)19(17(26)8-13)34-22(27,28)29/h5-8,11,21H,2-4,9-10H2,1H3.
What are the key properties of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate?
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate has a molecular weight of 496.38 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate is sourced from PubChem (CID 154526951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).