5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane

C23H35FO2 — CID 139627980

IUPAC5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane
SMILESCCCCC1CCC(CCC2COC(c3cccc(C)c3F)OC2)CC1
InChIInChI=1S/C23H35FO2/c1-3-4-7-18-9-11-19(12-10-18)13-14-20-15-25-23(26-16-20)21-8-5-6-17(2)22(21)24/h5-6,8,18-20,23H,3-4,7,9-16H2,1-2H3
InChIKeyPITLPYCWKSORCX-UHFFFAOYSA-N
MW362.53 g/mol
LogP6.57
Rot. Bonds7

About 5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane

5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane (PubChem CID 139627980) has the molecular formula C23H35FO2 and a molecular weight of 362.53 g/mol. Its IUPAC name is 5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane.

Molecular Properties

Compound Name5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane
PubChem CID139627980
Molecular FormulaC23H35FO2
Molecular Weight362.53 g/mol
Exact Mass362.26
IUPAC Name5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane
SMILESCCCCC1CCC(CCC2COC(c3cccc(C)c3F)OC2)CC1
InChIInChI=1S/C23H35FO2/c1-3-4-7-18-9-11-19(12-10-18)13-14-20-15-25-23(26-16-20)21-8-5-6-17(2)22(21)24/h5-6,8,18-20,23H,3-4,7,9-16H2,1-2H3
InChIKeyPITLPYCWKSORCX-UHFFFAOYSA-N
XLogP6.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.53
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 19738699
2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol
CID 54271131
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane
CID 118593455
5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane
CID 54073720
2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane
CID 141058479
2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane
CID 141058450
5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane
CID 57067189
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587
2-[2-(difluoromethoxy)phenyl]-5-hexyl-1,3-dioxane
CID 19436106
5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910620
2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane
CID 57159150

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane?
The IUPAC name of 5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane (CID 139627980) is 5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane.
What is the SMILES notation for 5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane?
The canonical SMILES for 5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane is CCCCC1CCC(CCC2COC(c3cccc(C)c3F)OC2)CC1.
What is the InChIKey of 5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane?
The InChIKey is PITLPYCWKSORCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FO2/c1-3-4-7-18-9-11-19(12-10-18)13-14-20-15-25-23(26-16-20)21-8-5-6-17(2)22(21)24/h5-6,8,18-20,23H,3-4,7,9-16H2,1-2H3.
What are the key properties of 5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane?
5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane has a molecular weight of 362.53 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane is sourced from PubChem (CID 139627980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).