2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane

C24H18F6O3 — CID 129159549

IUPAC2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane
SMILESCC1COC(c2ccc(-c3ccc(C(F)(F)Oc4ccc(F)c(F)c4)c(F)c3F)cc2)OC1
InChIInChI=1S/C24H18F6O3/c1-13-11-31-23(32-12-13)15-4-2-14(3-5-15)17-7-8-18(22(28)21(17)27)24(29,30)33-16-6-9-19(25)20(26)10-16/h2-10,13,23H,11-12H2,1H3
InChIKeyZNRYPWAZFGLEFZ-UHFFFAOYSA-N
MW468.39 g/mol
LogP6.72
Rot. Bonds5

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

2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane (PubChem CID 129159549) has the molecular formula C24H18F6O3 and a molecular weight of 468.39 g/mol. Its IUPAC name is 2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane
PubChem CID129159549
Molecular FormulaC24H18F6O3
Molecular Weight468.39 g/mol
Exact Mass468.12
IUPAC Name2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane
SMILESCC1COC(c2ccc(-c3ccc(C(F)(F)Oc4ccc(F)c(F)c4)c(F)c3F)cc2)OC1
InChIInChI=1S/C24H18F6O3/c1-13-11-31-23(32-12-13)15-4-2-14(3-5-15)17-7-8-18(22(28)21(17)27)24(29,30)33-16-6-9-19(25)20(26)10-16/h2-10,13,23H,11-12H2,1H3
InChIKeyZNRYPWAZFGLEFZ-UHFFFAOYSA-N
XLogP6.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.39
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane with MolForge

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Related Compounds

2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane
CID 129159527
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane
CID 145429759
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 144764097
2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 122577221
2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2,3-difluorophenoxy]methyl]-5-methyl-1,3-dioxane
CID 129159372
2-[4-(2,3-difluorophenyl)phenyl]-5-methyl-1,3-dioxane
CID 145258461
5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane
CID 59329665
1-[[3,5-difluoro-4-[(Z)-1,3,3,3-tetrafluoroprop-1-enyl]phenoxy]-difluoromethyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 129159302
1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene
CID 129159452
2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329563
5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
CID 145172621
2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
CID 58151025

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane (CID 129159549) is 2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane is CC1COC(c2ccc(-c3ccc(C(F)(F)Oc4ccc(F)c(F)c4)c(F)c3F)cc2)OC1.
What is the InChIKey of 2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane?
The InChIKey is ZNRYPWAZFGLEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6O3/c1-13-11-31-23(32-12-13)15-4-2-14(3-5-15)17-7-8-18(22(28)21(17)27)24(29,30)33-16-6-9-19(25)20(26)10-16/h2-10,13,23H,11-12H2,1H3.
What are the key properties of 2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane?
2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane has a molecular weight of 468.39 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 129159549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).