2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane

C26H27F3O2 — CID 144548674

IUPAC2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane
SMILESCC.Cc1c(F)cc(-c2ccc(-c3ccc(C4OCC(C)CO4)cc3)cc2F)cc1F
InChIInChI=1S/C24H21F3O2.C2H6/c1-14-12-28-24(29-13-14)17-5-3-16(4-6-17)18-7-8-20(23(27)9-18)19-10-21(25)15(2)22(26)11-19;1-2/h3-11,14,24H,12-13H2,1-2H3;1-2H3
InChIKeyJCVSLIIISQRGGV-UHFFFAOYSA-N
MW428.49 g/mol
LogP7.45
Rot. Bonds3

About 2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane

2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane (PubChem CID 144548674) has the molecular formula C26H27F3O2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane.

Molecular Properties

Compound Name2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane
PubChem CID144548674
Molecular FormulaC26H27F3O2
Molecular Weight428.49 g/mol
Exact Mass428.20
IUPAC Name2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane
SMILESCC.Cc1c(F)cc(-c2ccc(-c3ccc(C4OCC(C)CO4)cc3)cc2F)cc1F
InChIInChI=1S/C24H21F3O2.C2H6/c1-14-12-28-24(29-13-14)17-5-3-16(4-6-17)18-7-8-20(23(27)9-18)19-10-21(25)15(2)22(26)11-19;1-2/h3-11,14,24H,12-13H2,1-2H3;1-2H3
InChIKeyJCVSLIIISQRGGV-UHFFFAOYSA-N
XLogP7.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]-5-methyl-1,3-dioxane;ethane
CID 143091536
5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
CID 145172621
2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol
CID 134447882
2-[4-(2,3-difluorophenyl)phenyl]-5-methyl-1,3-dioxane
CID 145258461
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 144764097
5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane
CID 122500762
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane
CID 58937386
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine
CID 129215343
2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite
CID 91220627
2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine
CID 129171145
2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol
CID 134447938
2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 88998526

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane?
The IUPAC name of 2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane (CID 144548674) is 2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane.
What is the SMILES notation for 2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane?
The canonical SMILES for 2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane is CC.Cc1c(F)cc(-c2ccc(-c3ccc(C4OCC(C)CO4)cc3)cc2F)cc1F.
What is the InChIKey of 2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane?
The InChIKey is JCVSLIIISQRGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O2.C2H6/c1-14-12-28-24(29-13-14)17-5-3-16(4-6-17)18-7-8-20(23(27)9-18)19-10-21(25)15(2)22(26)11-19;1-2/h3-11,14,24H,12-13H2,1-2H3;1-2H3.
What are the key properties of 2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane?
2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane has a molecular weight of 428.49 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane is sourced from PubChem (CID 144548674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).