5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane

C28H36F2O2 — CID 118594159

IUPAC5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane
SMILESCCCC1CCC(c2ccc(-c3ccc(C4OCC(F)(CCC)CO4)cc3F)cc2)CC1
InChIInChI=1S/C28H36F2O2/c1-3-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)25-15-14-24(17-26(25)29)27-31-18-28(30,16-4-2)19-32-27/h10-15,17,20-21,27H,3-9,16,18-19H2,1-2H3
InChIKeyOEHAAUAPSRZFBY-UHFFFAOYSA-N
MW442.59 g/mol
LogP8.12
Rot. Bonds7

About 5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane

5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane (PubChem CID 118594159) has the molecular formula C28H36F2O2 and a molecular weight of 442.59 g/mol. Its IUPAC name is 5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane
PubChem CID118594159
Molecular FormulaC28H36F2O2
Molecular Weight442.59 g/mol
Exact Mass442.27
IUPAC Name5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane
SMILESCCCC1CCC(c2ccc(-c3ccc(C4OCC(F)(CCC)CO4)cc3F)cc2)CC1
InChIInChI=1S/C28H36F2O2/c1-3-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)25-15-14-24(17-26(25)29)27-31-18-28(30,16-4-2)19-32-27/h10-15,17,20-21,27H,3-9,16,18-19H2,1-2H3
InChIKeyOEHAAUAPSRZFBY-UHFFFAOYSA-N
XLogP8.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane with MolForge

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Related Compounds

2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
6,6-difluoro-3-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-2,5-dihydropyran
CID 154524200
2-fluoro-4-(4-methylphenyl)-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 121399728
2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594158
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene
CID 67729692
2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 23297299
CID 19080554
CID 19080554
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594178
tris(4-(4-butylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);bis(4-(4-ethylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);tris(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-pentylcyclohexyl)benzene);bis(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-propylcyclohexyl)benzene);methane
CID 157086367
5-fluoro-2-[3-fluoro-4-[2-(6-propyloxan-3-yl)ethyl]phenyl]-5-propyl-1,3-dioxane
CID 118594060
2-[4-(4-ethoxycyclohexyl)-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593933
2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593949

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane?
The IUPAC name of 5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane (CID 118594159) is 5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane is CCCC1CCC(c2ccc(-c3ccc(C4OCC(F)(CCC)CO4)cc3F)cc2)CC1.
What is the InChIKey of 5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane?
The InChIKey is OEHAAUAPSRZFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2O2/c1-3-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)25-15-14-24(17-26(25)29)27-31-18-28(30,16-4-2)19-32-27/h10-15,17,20-21,27H,3-9,16,18-19H2,1-2H3.
What are the key properties of 5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane?
5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane has a molecular weight of 442.59 g/mol, XLogP of 8.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 118594159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).