5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane

C46H68F2O5 — CID 140976186

IUPAC5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane
SMILESCCCCC1COC(C2CCC(c3ccc(CCCOCCCc4ccc(C5CCC(C6OCC(CCCC)CO6)CC5)cc4F)c(F)c3)CC2)OC1
InChIInChI=1S/C46H68F2O5/c1-3-5-9-33-29-50-45(51-30-33)39-19-13-35(14-20-39)41-23-17-37(43(47)27-41)11-7-25-49-26-8-12-38-18-24-42(28-44(38)48)36-15-21-40(22-16-36)46-52-31-34(32-53-46)10-6-4-2/h17-18,23-24,27-28,33-36,39-40,45-46H,3-16,19-22,25-26,29-32H2,1-2H3
InChIKeyQDCCBEDKMFCPLU-UHFFFAOYSA-N
MW739.04 g/mol
LogP11.45
Rot. Bonds18

About 5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane

5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane (PubChem CID 140976186) has the molecular formula C46H68F2O5 and a molecular weight of 739.04 g/mol. Its IUPAC name is 5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane
PubChem CID140976186
Molecular FormulaC46H68F2O5
Molecular Weight739.04 g/mol
Exact Mass738.50
IUPAC Name5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane
SMILESCCCCC1COC(C2CCC(c3ccc(CCCOCCCc4ccc(C5CCC(C6OCC(CCCC)CO6)CC5)cc4F)c(F)c3)CC2)OC1
InChIInChI=1S/C46H68F2O5/c1-3-5-9-33-29-50-45(51-30-33)39-19-13-35(14-20-39)41-23-17-37(43(47)27-41)11-7-25-49-26-8-12-38-18-24-42(28-44(38)48)36-15-21-40(22-16-36)46-52-31-34(32-53-46)10-6-4-2/h17-18,23-24,27-28,33-36,39-40,45-46H,3-16,19-22,25-26,29-32H2,1-2H3
InChIKeyQDCCBEDKMFCPLU-UHFFFAOYSA-N
XLogP11.45
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.04
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane with MolForge

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Related Compounds

5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 67571085
5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane
CID 20656925
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 20656727
5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 150918398
5-ethenyl-2-[4-[4-[2-[2-[4-[4-(5-ethenyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane
CID 140976217
2-[4-[4-[difluoro-[3-fluoro-4-(2-fluoroethyl)phenoxy]methyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656808
2-[4-[2-[3-fluoro-4-[2-[2-[2-fluoro-4-[2-[4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]phenyl]ethoxy]ethyl]phenyl]ethyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 139711218
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 140976227
2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane
CID 123698189
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656739
5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 20656876

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane (CID 140976186) is 5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane is CCCCC1COC(C2CCC(c3ccc(CCCOCCCc4ccc(C5CCC(C6OCC(CCCC)CO6)CC5)cc4F)c(F)c3)CC2)OC1.
What is the InChIKey of 5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane?
The InChIKey is QDCCBEDKMFCPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68F2O5/c1-3-5-9-33-29-50-45(51-30-33)39-19-13-35(14-20-39)41-23-17-37(43(47)27-41)11-7-25-49-26-8-12-38-18-24-42(28-44(38)48)36-15-21-40(22-16-36)46-52-31-34(32-53-46)10-6-4-2/h17-18,23-24,27-28,33-36,39-40,45-46H,3-16,19-22,25-26,29-32H2,1-2H3.
What are the key properties of 5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane?
5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane has a molecular weight of 739.04 g/mol, XLogP of 11.45, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 140976186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).