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

C40H52F2O5 — CID 140976217

IUPAC5-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
SMILESC=CC1COC(C2CCC(c3ccc(CCOCCc4ccc(C5CCC(C6OCC(C=C)CO6)CC5)cc4F)c(F)c3)CC2)OC1
InChIInChI=1S/C40H52F2O5/c1-3-27-23-44-39(45-24-27)33-11-5-29(6-12-33)35-15-9-31(37(41)21-35)17-19-43-20-18-32-10-16-36(22-38(32)42)30-7-13-34(14-8-30)40-46-25-28(4-2)26-47-40/h3-4,9-10,15-16,21-22,27-30,33-34,39-40H,1-2,5-8,11-14,17-20,23-26H2
InChIKeyBQECVETUJSONJL-UHFFFAOYSA-N
MW650.85 g/mol
LogP8.66
Rot. Bonds12

About 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

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 (PubChem CID 140976217) has the molecular formula C40H52F2O5 and a molecular weight of 650.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID140976217
Molecular FormulaC40H52F2O5
Molecular Weight650.85 g/mol
Exact Mass650.38
IUPAC Name5-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
SMILESC=CC1COC(C2CCC(c3ccc(CCOCCc4ccc(C5CCC(C6OCC(C=C)CO6)CC5)cc4F)c(F)c3)CC2)OC1
InChIInChI=1S/C40H52F2O5/c1-3-27-23-44-39(45-24-27)33-11-5-29(6-12-33)35-15-9-31(37(41)21-35)17-19-43-20-18-32-10-16-36(22-38(32)42)30-7-13-34(14-8-30)40-46-25-28(4-2)26-47-40/h3-4,9-10,15-16,21-22,27-30,33-34,39-40H,1-2,5-8,11-14,17-20,23-26H2
InChIKeyBQECVETUJSONJL-UHFFFAOYSA-N
XLogP8.66
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]phenyl]cyclohexyl]-1,3-dioxane
CID 88978808
5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 149357112
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
2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane
CID 20653842
4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-(3-fluoro-4-propylphenyl)cyclohexyl]benzene
CID 88993492
4-[4-[4-[4-(4-ethenylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]-1-ethyl-2-fluorobenzene
CID 88993446
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-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane
CID 54191136
5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 67571085
2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane
CID 54428874
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
5-ethenyl-2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-1,3-dioxane
CID 88978813

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1COC(C2CCC(c3ccc(CCOCCc4ccc(C5CCC(C6OCC(C=C)CO6)CC5)cc4F)c(F)c3)CC2)OC1.
What is the InChIKey of 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?
The InChIKey is BQECVETUJSONJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52F2O5/c1-3-27-23-44-39(45-24-27)33-11-5-29(6-12-33)35-15-9-31(37(41)21-35)17-19-43-20-18-32-10-16-36(22-38(32)42)30-7-13-34(14-8-30)40-46-25-28(4-2)26-47-40/h3-4,9-10,15-16,21-22,27-30,33-34,39-40H,1-2,5-8,11-14,17-20,23-26H2.
What are the key properties of 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?
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 has a molecular weight of 650.85 g/mol, XLogP of 8.66, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140976217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).