5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane

C26H25F3O3 — CID 67735765

IUPAC5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane
SMILESCCCC1OCC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C26H25F3O3/c1-3-4-24-31-14-19(15-32-24)18-9-10-20(22(27)13-18)16-5-7-17(8-6-16)21-11-12-23(30-2)26(29)25(21)28/h5-13,19,24H,3-4,14-15H2,1-2H3
InChIKeyXMDDUSKXTXWNCN-UHFFFAOYSA-N
MW442.48 g/mol
LogP6.70
Rot. Bonds6

About 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane

5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane (PubChem CID 67735765) has the molecular formula C26H25F3O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane.

Molecular Properties

Compound Name5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane
PubChem CID67735765
Molecular FormulaC26H25F3O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane
SMILESCCCC1OCC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C26H25F3O3/c1-3-4-24-31-14-19(15-32-24)18-9-10-20(22(27)13-18)16-5-7-17(8-6-16)21-11-12-23(30-2)26(29)25(21)28/h5-13,19,24H,3-4,14-15H2,1-2H3
InChIKeyXMDDUSKXTXWNCN-UHFFFAOYSA-N
XLogP6.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane
CID 67736030
5-[4-[4-[4-[(Z)-but-1-enoxy]-2,3-difluorophenyl]phenyl]-3-fluorophenyl]-2-hexyl-1,3-dioxane
CID 67736323
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736407
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736363
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane
CID 67736904
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane
CID 67736785
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyl-1,3-dioxane
CID 77344952
2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane
CID 67736168
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene
CID 67730159
5-[4-[4-(2,3-difluoro-4-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane
CID 77344978
2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-3-fluorophenyl]-1,3-dioxane
CID 67736227
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane
CID 67733137

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane?
The IUPAC name of 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane (CID 67735765) is 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane.
What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane?
The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane is CCCC1OCC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)c(F)c2)CO1.
What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane?
The InChIKey is XMDDUSKXTXWNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O3/c1-3-4-24-31-14-19(15-32-24)18-9-10-20(22(27)13-18)16-5-7-17(8-6-16)21-11-12-23(30-2)26(29)25(21)28/h5-13,19,24H,3-4,14-15H2,1-2H3.
What are the key properties of 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane?
5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane has a molecular weight of 442.48 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane is sourced from PubChem (CID 67735765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).