2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane

C28H40F2O2 — CID 58021450

IUPAC2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane
SMILESC=CC1CCC(C2CCC(C3CCC(c4ccc(OCCC)c(F)c4F)CC3)CC2)OC1
InChIInChI=1S/C28H40F2O2/c1-3-17-31-26-16-14-24(27(29)28(26)30)22-10-6-20(7-11-22)21-8-12-23(13-9-21)25-15-5-19(4-2)18-32-25/h4,14,16,19-23,25H,2-3,5-13,15,17-18H2,1H3
InChIKeyCIPUGADEQBBIJF-UHFFFAOYSA-N
MW446.62 g/mol
LogP7.82
Rot. Bonds7

About 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane

2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane (PubChem CID 58021450) has the molecular formula C28H40F2O2 and a molecular weight of 446.62 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane
PubChem CID58021450
Molecular FormulaC28H40F2O2
Molecular Weight446.62 g/mol
Exact Mass446.30
IUPAC Name2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane
SMILESC=CC1CCC(C2CCC(C3CCC(c4ccc(OCCC)c(F)c4F)CC3)CC2)OC1
InChIInChI=1S/C28H40F2O2/c1-3-17-31-26-16-14-24(27(29)28(26)30)22-10-6-20(7-11-22)21-8-12-23(13-9-21)25-15-5-19(4-2)18-32-25/h4,14,16,19-23,25H,2-3,5-13,15,17-18H2,1H3
InChIKeyCIPUGADEQBBIJF-UHFFFAOYSA-N
XLogP7.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 57.82
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

5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021165
5-(4-ethenylcyclohexyl)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021262
5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane
CID 58021228
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-propoxybenzene
CID 20621743
5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021257
2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane
CID 58021362
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane
CID 58021212
2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021203
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-2-(4-pent-3-enylcyclohexyl)oxane
CID 91311432
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
CID 91556430
5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
CID 91102344
5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021249

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane (CID 58021450) is 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane is C=CC1CCC(C2CCC(C3CCC(c4ccc(OCCC)c(F)c4F)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane?
The InChIKey is CIPUGADEQBBIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2O2/c1-3-17-31-26-16-14-24(27(29)28(26)30)22-10-6-20(7-11-22)21-8-12-23(13-9-21)25-15-5-19(4-2)18-32-25/h4,14,16,19-23,25H,2-3,5-13,15,17-18H2,1H3.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane?
2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane has a molecular weight of 446.62 g/mol, XLogP of 7.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane is sourced from PubChem (CID 58021450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).