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

C28H29F3O3 — CID 67736363

IUPAC5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
SMILESCCCOc1ccc(-c2ccc(-c3ccc(C4COC(CCC)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C28H29F3O3/c1-3-5-26-33-16-21(17-34-26)22-11-10-20(15-24(22)29)18-6-8-19(9-7-18)23-12-13-25(32-14-4-2)28(31)27(23)30/h6-13,15,21,26H,3-5,14,16-17H2,1-2H3
InChIKeyYFOPGQJHRQNZKH-UHFFFAOYSA-N
MW470.53 g/mol
LogP7.48
Rot. Bonds8

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

5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane (PubChem CID 67736363) has the molecular formula C28H29F3O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane.

Molecular Properties

Compound Name5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
PubChem CID67736363
Molecular FormulaC28H29F3O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
SMILESCCCOc1ccc(-c2ccc(-c3ccc(C4COC(CCC)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C28H29F3O3/c1-3-5-26-33-16-21(17-34-26)22-11-10-20(15-24(22)29)18-6-8-19(9-7-18)23-12-13-25(32-14-4-2)28(31)27(23)30/h6-13,15,21,26H,3-5,14,16-17H2,1-2H3
InChIKeyYFOPGQJHRQNZKH-UHFFFAOYSA-N
XLogP7.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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]-2,3-difluorophenyl]-2-propyl-1,3-dioxane
CID 67736904
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane
CID 67733391
5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736766
CID 88998320
CID 88998320
5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764610
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene
CID 67737810
5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345138
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane
CID 67736986
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736353
5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-methoxyoxane
CID 126764609
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane
CID 67736785

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane?
The IUPAC name of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane (CID 67736363) is 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane.
What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane?
The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane is CCCOc1ccc(-c2ccc(-c3ccc(C4COC(CCC)OC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane?
The InChIKey is YFOPGQJHRQNZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O3/c1-3-5-26-33-16-21(17-34-26)22-11-10-20(15-24(22)29)18-6-8-19(9-7-18)23-12-13-25(32-14-4-2)28(31)27(23)30/h6-13,15,21,26H,3-5,14,16-17H2,1-2H3.
What are the key properties of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane?
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane has a molecular weight of 470.53 g/mol, XLogP of 7.48, 8 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-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane is sourced from PubChem (CID 67736363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).