2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane

C27H29F7O4 — CID 134222409

IUPAC2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(c3cc(F)c(C(F)(F)Oc4cc(F)c(OCF)c(F)c4)c(F)c3)CC2)OC1
InChIInChI=1S/C27H29F7O4/c1-2-3-15-12-35-26(36-13-15)17-6-4-16(5-7-17)18-8-20(29)24(21(30)9-18)27(33,34)38-19-10-22(31)25(37-14-28)23(32)11-19/h8-11,15-17,26H,2-7,12-14H2,1H3
InChIKeyWTEBDPGUROWODK-UHFFFAOYSA-N
MW550.51 g/mol
LogP7.74
Rot. Bonds9

About 2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane

2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane (PubChem CID 134222409) has the molecular formula C27H29F7O4 and a molecular weight of 550.51 g/mol. Its IUPAC name is 2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
PubChem CID134222409
Molecular FormulaC27H29F7O4
Molecular Weight550.51 g/mol
Exact Mass550.20
IUPAC Name2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(c3cc(F)c(C(F)(F)Oc4cc(F)c(OCF)c(F)c4)c(F)c3)CC2)OC1
InChIInChI=1S/C27H29F7O4/c1-2-3-15-12-35-26(36-13-15)17-6-4-16(5-7-17)18-8-20(29)24(21(30)9-18)27(33,34)38-19-10-22(31)25(37-14-28)23(32)11-19/h8-11,15-17,26H,2-7,12-14H2,1H3
InChIKeyWTEBDPGUROWODK-UHFFFAOYSA-N
XLogP7.74
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.51
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20653816
2-[[3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 170842709
2-[4-[4-[difluoro-[3-fluoro-4-(2-fluoroethyl)phenoxy]methyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656808
2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 20654174
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 20656727
2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656775
4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol
CID 90282497
2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane
CID 59329641
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 90180126
2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 89280295
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 20654003
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 59328288

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane (CID 134222409) is 2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane is CCCC1COC(C2CCC(c3cc(F)c(C(F)(F)Oc4cc(F)c(OCF)c(F)c4)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane?
The InChIKey is WTEBDPGUROWODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F7O4/c1-2-3-15-12-35-26(36-13-15)17-6-4-16(5-7-17)18-8-20(29)24(21(30)9-18)27(33,34)38-19-10-22(31)25(37-14-28)23(32)11-19/h8-11,15-17,26H,2-7,12-14H2,1H3.
What are the key properties of 2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane?
2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane has a molecular weight of 550.51 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 134222409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).