5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane

C31H41F7O4 — CID 122503875

IUPAC5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane
SMILESCCCOC1CCC(/C=C/C2CCC(OCC3CCC(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)CO3)CC2)CC1
InChIInChI=1S/C31H41F7O4/c1-2-15-39-23-10-5-20(6-11-23)3-4-21-7-12-24(13-8-21)41-19-25-14-9-22(18-40-25)31(37,38)42-26-16-27(32)29(28(33)17-26)30(34,35)36/h3-4,16-17,20-25H,2,5-15,18-19H2,1H3/b4-3+
InChIKeyLEIWQJGCCSKZIY-ONEGZZNKSA-N
MW610.65 g/mol
LogP8.87
Rot. Bonds11

About 5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane

5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane (PubChem CID 122503875) has the molecular formula C31H41F7O4 and a molecular weight of 610.65 g/mol. Its IUPAC name is 5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane.

Molecular Properties

Compound Name5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane
PubChem CID122503875
Molecular FormulaC31H41F7O4
Molecular Weight610.65 g/mol
Exact Mass610.29
IUPAC Name5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane
SMILESCCCOC1CCC(/C=C/C2CCC(OCC3CCC(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)CO3)CC2)CC1
InChIInChI=1S/C31H41F7O4/c1-2-15-39-23-10-5-20(6-11-23)3-4-21-7-12-24(13-8-21)41-19-25-14-9-22(18-40-25)31(37,38)42-26-16-27(32)29(28(33)17-26)30(34,35)36/h3-4,16-17,20-25H,2,5-15,18-19H2,1H3/b4-3+
InChIKeyLEIWQJGCCSKZIY-ONEGZZNKSA-N
XLogP8.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.65
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 122503825
2-[2-[4-[(E)-2-(4-butoxycyclohexyl)ethenyl]cyclohexyl]ethynyl]-5-[(3,5-difluorophenoxy)-difluoromethyl]oxane
CID 122503877
5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 122502027
2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane
CID 89009010
2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene
CID 122503828
5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 134222349
5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane
CID 67741049
5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 122502050
5-[difluoro-(4-methoxycyclohexyl)methoxy]-1,2,3-trifluorobenzene
CID 122501992
2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene
CID 122502186
4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]cyclohexane-1-carbaldehyde
CID 89144613
5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene
CID 122502084

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane?
The IUPAC name of 5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane (CID 122503875) is 5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane.
What is the SMILES notation for 5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane?
The canonical SMILES for 5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane is CCCOC1CCC(/C=C/C2CCC(OCC3CCC(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)CO3)CC2)CC1.
What is the InChIKey of 5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane?
The InChIKey is LEIWQJGCCSKZIY-ONEGZZNKSA-N. The full InChI is InChI=1S/C31H41F7O4/c1-2-15-39-23-10-5-20(6-11-23)3-4-21-7-12-24(13-8-21)41-19-25-14-9-22(18-40-25)31(37,38)42-26-16-27(32)29(28(33)17-26)30(34,35)36/h3-4,16-17,20-25H,2,5-15,18-19H2,1H3/b4-3+.
What are the key properties of 5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane?
5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane has a molecular weight of 610.65 g/mol, XLogP of 8.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane is sourced from PubChem (CID 122503875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).