2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane

C33H46F2O2 — CID 141058479

IUPAC2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane
SMILESCCCCCCc1ccc(C2OCC(c3ccc(C4CCC(CCCCC)CC4)cc3)CO2)c(F)c1F
InChIInChI=1S/C33H46F2O2/c1-3-5-7-9-11-28-20-21-30(32(35)31(28)34)33-36-22-29(23-37-33)27-18-16-26(17-19-27)25-14-12-24(13-15-25)10-8-6-4-2/h16-21,24-25,29,33H,3-15,22-23H2,1-2H3
InChIKeyTYZCPCBBNPPQTP-UHFFFAOYSA-N
MW512.73 g/mol
LogP9.77
Rot. Bonds12

About 2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane

2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane (PubChem CID 141058479) has the molecular formula C33H46F2O2 and a molecular weight of 512.73 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane
PubChem CID141058479
Molecular FormulaC33H46F2O2
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane
SMILESCCCCCCc1ccc(C2OCC(c3ccc(C4CCC(CCCCC)CC4)cc3)CO2)c(F)c1F
InChIInChI=1S/C33H46F2O2/c1-3-5-7-9-11-28-20-21-30(32(35)31(28)34)33-36-22-29(23-37-33)27-18-16-26(17-19-27)25-14-12-24(13-15-25)10-8-6-4-2/h16-21,24-25,29,33H,3-15,22-23H2,1-2H3
InChIKeyTYZCPCBBNPPQTP-UHFFFAOYSA-N
XLogP9.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane
CID 141058450
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyl-1,3-dioxane
CID 67735215
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
1-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,3-difluoro-4-propylbenzene
CID 59874072
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734005
5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane
CID 67733964

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane?
The IUPAC name of 2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane (CID 141058479) is 2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane.
What is the SMILES notation for 2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane?
The canonical SMILES for 2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane is CCCCCCc1ccc(C2OCC(c3ccc(C4CCC(CCCCC)CC4)cc3)CO2)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane?
The InChIKey is TYZCPCBBNPPQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F2O2/c1-3-5-7-9-11-28-20-21-30(32(35)31(28)34)33-36-22-29(23-37-33)27-18-16-26(17-19-27)25-14-12-24(13-15-25)10-8-6-4-2/h16-21,24-25,29,33H,3-15,22-23H2,1-2H3.
What are the key properties of 2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane?
2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane has a molecular weight of 512.73 g/mol, XLogP of 9.77, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane is sourced from PubChem (CID 141058479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).