5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane

C27H35FO2 — CID 88978863

IUPAC5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane
SMILESC=CC1COC(C2CCC(C#Cc3ccc(C4CCC(CF)CC4)cc3)CC2)OC1
InChIInChI=1S/C27H35FO2/c1-2-20-18-29-27(30-19-20)26-15-7-22(8-16-26)4-3-21-5-11-24(12-6-21)25-13-9-23(17-28)10-14-25/h2,5-6,11-12,20,22-23,25-27H,1,7-10,13-19H2
InChIKeyBJHMTHMTECDQCR-UHFFFAOYSA-N
MW410.57 g/mol
LogP6.26
Rot. Bonds4

About 5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane

5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane (PubChem CID 88978863) has the molecular formula C27H35FO2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane
PubChem CID88978863
Molecular FormulaC27H35FO2
Molecular Weight410.57 g/mol
Exact Mass410.26
IUPAC Name5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane
SMILESC=CC1COC(C2CCC(C#Cc3ccc(C4CCC(CF)CC4)cc3)CC2)OC1
InChIInChI=1S/C27H35FO2/c1-2-20-18-29-27(30-19-20)26-15-7-22(8-16-26)4-3-21-5-11-24(12-6-21)25-13-9-23(17-28)10-14-25/h2,5-6,11-12,20,22-23,25-27H,1,7-10,13-19H2
InChIKeyBJHMTHMTECDQCR-UHFFFAOYSA-N
XLogP6.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]phenyl]cyclohexyl]-1,3-dioxane
CID 88978808
5-(4-ethenylphenyl)-2-[2-[4-(fluoromethyl)cyclohexyl]-1,3-dioxan-5-yl]-1,3-dioxane
CID 88978797
5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane
CID 88978860
5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane
CID 19781307
5-ethenyl-2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-1,3-dioxane
CID 88978813
5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane
CID 88978855
5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 149357112
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-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane
CID 20653842
1-ethyl-4-[4-[4-[2-(4-ethylphenyl)ethynyl]cyclohexyl]phenyl]benzene
CID 161210190
2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane
CID 18652901
5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane
CID 18997892

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane (CID 88978863) is 5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane is C=CC1COC(C2CCC(C#Cc3ccc(C4CCC(CF)CC4)cc3)CC2)OC1.
What is the InChIKey of 5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane?
The InChIKey is BJHMTHMTECDQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FO2/c1-2-20-18-29-27(30-19-20)26-15-7-22(8-16-26)4-3-21-5-11-24(12-6-21)25-13-9-23(17-28)10-14-25/h2,5-6,11-12,20,22-23,25-27H,1,7-10,13-19H2.
What are the key properties of 5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane?
5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane has a molecular weight of 410.57 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 88978863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).