5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane

C24H33F5O5 — CID 22910611

IUPAC5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane
SMILESCCCCC1COC(CCCCC2COC(c3cc(F)c(OCC(F)(F)F)c(F)c3)OC2)OC1
InChIInChI=1S/C24H33F5O5/c1-2-3-6-16-11-30-21(31-12-16)8-5-4-7-17-13-32-23(33-14-17)18-9-19(25)22(20(26)10-18)34-15-24(27,28)29/h9-10,16-17,21,23H,2-8,11-15H2,1H3
InChIKeyRXQDFOGLQRURRI-UHFFFAOYSA-N
MW496.51 g/mol
LogP6.31
Rot. Bonds11

About 5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane

5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane (PubChem CID 22910611) has the molecular formula C24H33F5O5 and a molecular weight of 496.51 g/mol. Its IUPAC name is 5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane
PubChem CID22910611
Molecular FormulaC24H33F5O5
Molecular Weight496.51 g/mol
Exact Mass496.22
IUPAC Name5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane
SMILESCCCCC1COC(CCCCC2COC(c3cc(F)c(OCC(F)(F)F)c(F)c3)OC2)OC1
InChIInChI=1S/C24H33F5O5/c1-2-3-6-16-11-30-21(31-12-16)8-5-4-7-17-13-32-23(33-14-17)18-9-19(25)22(20(26)10-18)34-15-24(27,28)29/h9-10,16-17,21,23H,2-8,11-15H2,1H3
InChIKeyRXQDFOGLQRURRI-UHFFFAOYSA-N
XLogP6.31
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 56.31
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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Related Compounds

5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910620
2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane
CID 18961528
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate
CID 154526951
2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 134222335
2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane
CID 139872778
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587
5-butyl-2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane
CID 139875043
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 130191393
2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 20653885
5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane
CID 154526955
5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 19021195
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 20653938

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane?
The IUPAC name of 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) is 5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane is CCCCC1COC(CCCCC2COC(c3cc(F)c(OCC(F)(F)F)c(F)c3)OC2)OC1.
What is the InChIKey of 5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane?
The InChIKey is RXQDFOGLQRURRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F5O5/c1-2-3-6-16-11-30-21(31-12-16)8-5-4-7-17-13-32-23(33-14-17)18-9-19(25)22(20(26)10-18)34-15-24(27,28)29/h9-10,16-17,21,23H,2-8,11-15H2,1H3.
What are the key properties of 5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane?
5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane has a molecular weight of 496.51 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane is sourced from PubChem (CID 22910611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).