5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane

C36H43F5O4 — CID 67741046

IUPAC5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(F)(F)C4COC(CCCCC)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C36H43F5O4/c1-3-5-7-8-9-11-21-42-32-20-18-29(34(38)35(32)39)26-15-13-25(14-16-26)27-17-19-31(30(37)22-27)45-36(40,41)28-23-43-33(44-24-28)12-10-6-4-2/h13-20,22,28,33H,3-12,21,23-24H2,1-2H3
InChIKeyDZGPDGNAUNSAIM-UHFFFAOYSA-N
MW634.73 g/mol
LogP10.72
Rot. Bonds17

About 5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane

5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane (PubChem CID 67741046) has the molecular formula C36H43F5O4 and a molecular weight of 634.73 g/mol. Its IUPAC name is 5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane.

Molecular Properties

Compound Name5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane
PubChem CID67741046
Molecular FormulaC36H43F5O4
Molecular Weight634.73 g/mol
Exact Mass634.31
IUPAC Name5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(F)(F)C4COC(CCCCC)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C36H43F5O4/c1-3-5-7-8-9-11-21-42-32-20-18-29(34(38)35(32)39)26-15-13-25(14-16-26)27-17-19-31(30(37)22-27)45-36(40,41)28-23-43-33(44-24-28)12-10-6-4-2/h13-20,22,28,33H,3-12,21,23-24H2,1-2H3
InChIKeyDZGPDGNAUNSAIM-UHFFFAOYSA-N
XLogP10.72
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.73
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane
CID 67736986
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734807
CID 88998320
CID 88998320
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane
CID 67736030
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732531
5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736766
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736363
5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane
CID 67741049
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
CID 67737967
2-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane
CID 101035109
2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane
CID 101035110

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane?
The IUPAC name of 5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane (CID 67741046) is 5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane.
What is the SMILES notation for 5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane?
The canonical SMILES for 5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(F)(F)C4COC(CCCCC)OC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane?
The InChIKey is DZGPDGNAUNSAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F5O4/c1-3-5-7-8-9-11-21-42-32-20-18-29(34(38)35(32)39)26-15-13-25(14-16-26)27-17-19-31(30(37)22-27)45-36(40,41)28-23-43-33(44-24-28)12-10-6-4-2/h13-20,22,28,33H,3-12,21,23-24H2,1-2H3.
What are the key properties of 5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane?
5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane has a molecular weight of 634.73 g/mol, XLogP of 10.72, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane is sourced from PubChem (CID 67741046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).