2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane

C28H32F6O4 — CID 20656775

IUPAC2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(c3ccc(C(F)(F)Oc4ccc(OCC(F)F)c(F)c4)c(F)c3)CC2)OC1
InChIInChI=1S/C28H32F6O4/c1-2-3-17-14-36-27(37-15-17)19-6-4-18(5-7-19)20-8-10-22(23(29)12-20)28(33,34)38-21-9-11-25(24(30)13-21)35-16-26(31)32/h8-13,17-19,26-27H,2-7,14-16H2,1H3
InChIKeySAGKLRBLKJRKMS-UHFFFAOYSA-N
MW546.55 g/mol
LogP7.80
Rot. Bonds10

About 2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane

2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane (PubChem CID 20656775) has the molecular formula C28H32F6O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is 2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
PubChem CID20656775
Molecular FormulaC28H32F6O4
Molecular Weight546.55 g/mol
Exact Mass546.22
IUPAC Name2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(c3ccc(C(F)(F)Oc4ccc(OCC(F)F)c(F)c4)c(F)c3)CC2)OC1
InChIInChI=1S/C28H32F6O4/c1-2-3-17-14-36-27(37-15-17)19-6-4-18(5-7-19)20-8-10-22(23(29)12-20)28(33,34)38-21-9-11-25(24(30)13-21)35-16-26(31)32/h8-13,17-19,26-27H,2-7,14-16H2,1H3
InChIKeySAGKLRBLKJRKMS-UHFFFAOYSA-N
XLogP7.80
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-[difluoro-[3-fluoro-4-(2-fluoroethyl)phenoxy]methyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656808
2-[4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20656713
2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656717
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 90180126
2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 134222409
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 20656727
2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 59329157
2-fluoro-1-(1,1,2,2,3,3-hexafluoropropoxy)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 22080061
1-(2,2-difluoroethoxy)-2,3-difluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]benzene
CID 162516344
5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane
CID 20656925
5-[4-[difluoro-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59328842
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20656726

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane (CID 20656775) is 2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane is CCCC1COC(C2CCC(c3ccc(C(F)(F)Oc4ccc(OCC(F)F)c(F)c4)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane?
The InChIKey is SAGKLRBLKJRKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6O4/c1-2-3-17-14-36-27(37-15-17)19-6-4-18(5-7-19)20-8-10-22(23(29)12-20)28(33,34)38-21-9-11-25(24(30)13-21)35-16-26(31)32/h8-13,17-19,26-27H,2-7,14-16H2,1H3.
What are the key properties of 2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane?
2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane has a molecular weight of 546.55 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20656775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).