2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane

C35H50F2O2 — CID 141058450

IUPAC2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane
SMILESCCCCCCCc1ccc(C2OCC(c3ccc(C4CCC(CCCCCC)CC4)cc3)CO2)c(F)c1F
InChIInChI=1S/C35H50F2O2/c1-3-5-7-9-11-13-30-22-23-32(34(37)33(30)36)35-38-24-31(25-39-35)29-20-18-28(19-21-29)27-16-14-26(15-17-27)12-10-8-6-4-2/h18-23,26-27,31,35H,3-17,24-25H2,1-2H3
InChIKeyJEWADHNSTJBKJW-UHFFFAOYSA-N
MW540.78 g/mol
LogP10.55
Rot. Bonds14

About 2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane

2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane (PubChem CID 141058450) has the molecular formula C35H50F2O2 and a molecular weight of 540.78 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane
PubChem CID141058450
Molecular FormulaC35H50F2O2
Molecular Weight540.78 g/mol
Exact Mass540.38
IUPAC Name2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane
SMILESCCCCCCCc1ccc(C2OCC(c3ccc(C4CCC(CCCCCC)CC4)cc3)CO2)c(F)c1F
InChIInChI=1S/C35H50F2O2/c1-3-5-7-9-11-13-30-22-23-32(34(37)33(30)36)35-38-24-31(25-39-35)29-20-18-28(19-21-29)27-16-14-26(15-17-27)12-10-8-6-4-2/h18-23,26-27,31,35H,3-17,24-25H2,1-2H3
InChIKeyJEWADHNSTJBKJW-UHFFFAOYSA-N
XLogP10.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.78
LogP ≤ 510.55
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-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane
CID 141058479
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-tridecylcyclohexyl)benzene
CID 20560903
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
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-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane?
The IUPAC name of 2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane (CID 141058450) is 2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane.
What is the SMILES notation for 2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane?
The canonical SMILES for 2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane is CCCCCCCc1ccc(C2OCC(c3ccc(C4CCC(CCCCCC)CC4)cc3)CO2)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane?
The InChIKey is JEWADHNSTJBKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50F2O2/c1-3-5-7-9-11-13-30-22-23-32(34(37)33(30)36)35-38-24-31(25-39-35)29-20-18-28(19-21-29)27-16-14-26(15-17-27)12-10-8-6-4-2/h18-23,26-27,31,35H,3-17,24-25H2,1-2H3.
What are the key properties of 2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane?
2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane has a molecular weight of 540.78 g/mol, XLogP of 10.55, 14 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-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane is sourced from PubChem (CID 141058450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).