5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane

C27H27F3O3 — CID 67736407

IUPAC5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
SMILESCCCC1OCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2F)CO1
InChIInChI=1S/C27H27F3O3/c1-3-5-25-32-15-20(16-33-25)21-11-10-19(14-23(21)28)17-6-8-18(9-7-17)22-12-13-24(31-4-2)27(30)26(22)29/h6-14,20,25H,3-5,15-16H2,1-2H3
InChIKeyQFSJKBPLCREJLP-UHFFFAOYSA-N
MW456.50 g/mol
LogP7.09
Rot. Bonds7

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

5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane (PubChem CID 67736407) has the molecular formula C27H27F3O3 and a molecular weight of 456.50 g/mol. Its IUPAC name is 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane.

Molecular Properties

Compound Name5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
PubChem CID67736407
Molecular FormulaC27H27F3O3
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
SMILESCCCC1OCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2F)CO1
InChIInChI=1S/C27H27F3O3/c1-3-5-25-32-15-20(16-33-25)21-11-10-19(14-23(21)28)17-6-8-18(9-7-17)22-12-13-24(31-4-2)27(30)26(22)29/h6-14,20,25H,3-5,15-16H2,1-2H3
InChIKeyQFSJKBPLCREJLP-UHFFFAOYSA-N
XLogP7.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736363
CID 88998320
CID 88998320
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
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736353
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane
CID 67736785
1-[4-(4-cyclohexyl-3-fluorophenyl)phenyl]-4-ethoxy-2,3-difluorobenzene
CID 159997801
5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyl-1,3-dioxane
CID 77345185
5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764610
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane?
The IUPAC name of 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane (CID 67736407) is 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane.
What is the SMILES notation for 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane?
The canonical SMILES for 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane is CCCC1OCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2F)CO1.
What is the InChIKey of 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane?
The InChIKey is QFSJKBPLCREJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3O3/c1-3-5-25-32-15-20(16-33-25)21-11-10-19(14-23(21)28)17-6-8-18(9-7-17)22-12-13-24(31-4-2)27(30)26(22)29/h6-14,20,25H,3-5,15-16H2,1-2H3.
What are the key properties of 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane?
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane has a molecular weight of 456.50 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane is sourced from PubChem (CID 67736407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).