2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane

C28H31F3O — CID 88953262

IUPAC2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane
SMILESC=CC1CCC(c2ccc(C3CCC(c4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)CC1
InChIInChI=1S/C28H31F3O/c1-2-17-3-5-19(6-4-17)22-13-14-23(28(31)27(22)30)20-9-7-18(8-10-20)21-11-12-24(25(29)15-21)26-16-32-26/h2,11-15,17-20,26H,1,3-10,16H2
InChIKeyGXSPRQRRQCPHQO-UHFFFAOYSA-N
MW440.55 g/mol
LogP8.08
Rot. Bonds5

About 2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane

2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane (PubChem CID 88953262) has the molecular formula C28H31F3O and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane
PubChem CID88953262
Molecular FormulaC28H31F3O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane
SMILESC=CC1CCC(c2ccc(C3CCC(c4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)CC1
InChIInChI=1S/C28H31F3O/c1-2-17-3-5-19(6-4-17)22-13-14-23(28(31)27(22)30)20-9-7-18(8-10-20)21-11-12-24(25(29)15-21)26-16-32-26/h2,11-15,17-20,26H,1,3-10,16H2
InChIKeyGXSPRQRRQCPHQO-UHFFFAOYSA-N
XLogP8.08
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane with MolForge

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Related Compounds

[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88953335
1-[2,3-difluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]butan-1-ol
CID 88589798
2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane
CID 89124595
5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]phenyl]cyclohexyl]-1,3-dioxane
CID 88978808
4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-(3-fluoro-4-propylphenyl)cyclohexyl]benzene
CID 88993492
2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 89124555
2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88963935
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-methylbenzene;methane;molecular hydrogen
CID 158570343
5-ethenyl-2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-1,3-dioxane
CID 88978813
[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate
CID 88964245
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 163533849
1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
CID 90161378

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane?
The IUPAC name of 2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane (CID 88953262) is 2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane?
The canonical SMILES for 2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane is C=CC1CCC(c2ccc(C3CCC(c4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)CC1.
What is the InChIKey of 2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane?
The InChIKey is GXSPRQRRQCPHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3O/c1-2-17-3-5-19(6-4-17)22-13-14-23(28(31)27(22)30)20-9-7-18(8-10-20)21-11-12-24(25(29)15-21)26-16-32-26/h2,11-15,17-20,26H,1,3-10,16H2.
What are the key properties of 2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane?
2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane has a molecular weight of 440.55 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane is sourced from PubChem (CID 88953262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).