5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane

C26H30F2O2 — CID 18997892

IUPAC5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane
SMILESC=CCCC1COC(C2CCC(c3ccc(-c4ccc(F)c(F)c4)cc3)CC2)OC1
InChIInChI=1S/C26H30F2O2/c1-2-3-4-18-16-29-26(30-17-18)22-11-9-20(10-12-22)19-5-7-21(8-6-19)23-13-14-24(27)25(28)15-23/h2,5-8,13-15,18,20,22,26H,1,3-4,9-12,16-17H2
InChIKeyCPWRJZOAFOCAQX-UHFFFAOYSA-N
MW412.52 g/mol
LogP6.86
Rot. Bonds6

About 5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane

5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane (PubChem CID 18997892) has the molecular formula C26H30F2O2 and a molecular weight of 412.52 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane
PubChem CID18997892
Molecular FormulaC26H30F2O2
Molecular Weight412.52 g/mol
Exact Mass412.22
IUPAC Name5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane
SMILESC=CCCC1COC(C2CCC(c3ccc(-c4ccc(F)c(F)c4)cc3)CC2)OC1
InChIInChI=1S/C26H30F2O2/c1-2-3-4-18-16-29-26(30-17-18)22-11-9-20(10-12-22)19-5-7-21(8-6-19)23-13-14-24(27)25(28)15-23/h2,5-8,13-15,18,20,22,26H,1,3-4,9-12,16-17H2
InChIKeyCPWRJZOAFOCAQX-UHFFFAOYSA-N
XLogP6.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane
CID 18652901
5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane
CID 19781307
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656739
5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane
CID 122577214
4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene
CID 138459502
5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane
CID 67741105
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene
CID 138459506
4-[4-(4-cyclohexylcyclohexyl)phenyl]-1,2-difluorobenzene
CID 134241732
1,2-difluoro-4-[4-[4-(5-fluoropent-4-enyl)cyclohexyl]phenyl]benzene
CID 54546268
2-[4-(3,4-difluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867612
1,2-difluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 22886833

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane (CID 18997892) is 5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane is C=CCCC1COC(C2CCC(c3ccc(-c4ccc(F)c(F)c4)cc3)CC2)OC1.
What is the InChIKey of 5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane?
The InChIKey is CPWRJZOAFOCAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2O2/c1-2-3-4-18-16-29-26(30-17-18)22-11-9-20(10-12-22)19-5-7-21(8-6-19)23-13-14-24(27)25(28)15-23/h2,5-8,13-15,18,20,22,26H,1,3-4,9-12,16-17H2.
What are the key properties of 5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane?
5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane has a molecular weight of 412.52 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 18997892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).