5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane

C25H23F3O2 — CID 143773043

IUPAC5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane
SMILESCCc1ccc(-c2ccc(-c3ccc(C4COC(C)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C25H23F3O2/c1-3-16-8-11-22(25(28)24(16)27)18-6-4-17(5-7-18)19-9-10-21(23(26)12-19)20-13-29-15(2)30-14-20/h4-12,15,20H,3,13-14H2,1-2H3
InChIKeyXPUONWVZAKTVDB-UHFFFAOYSA-N
MW412.45 g/mol
LogP6.48
Rot. Bonds4

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

5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane (PubChem CID 143773043) has the molecular formula C25H23F3O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane.

Molecular Properties

Compound Name5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane
PubChem CID143773043
Molecular FormulaC25H23F3O2
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane
SMILESCCc1ccc(-c2ccc(-c3ccc(C4COC(C)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C25H23F3O2/c1-3-16-8-11-22(25(28)24(16)27)18-6-4-17(5-7-18)19-9-10-21(23(26)12-19)20-13-29-15(2)30-14-20/h4-12,15,20H,3,13-14H2,1-2H3
InChIKeyXPUONWVZAKTVDB-UHFFFAOYSA-N
XLogP6.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane
CID 143772791
5-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane
CID 70867004
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 143772392
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736353
5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane
CID 126764591
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane
CID 67736869
5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
CID 67736655
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
CID 67736639
2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734960
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345127
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane
CID 67733439
5-[4-[4-[4-(but-3-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyloxane
CID 89046005

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane?
The IUPAC name of 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane (CID 143773043) is 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane.
What is the SMILES notation for 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane?
The canonical SMILES for 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane is CCc1ccc(-c2ccc(-c3ccc(C4COC(C)OC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane?
The InChIKey is XPUONWVZAKTVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O2/c1-3-16-8-11-22(25(28)24(16)27)18-6-4-17(5-7-18)19-9-10-21(23(26)12-19)20-13-29-15(2)30-14-20/h4-12,15,20H,3,13-14H2,1-2H3.
What are the key properties of 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane?
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane has a molecular weight of 412.45 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane is sourced from PubChem (CID 143773043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).