5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene

C31H41F7O3 — CID 122503825

IUPAC5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
SMILESCCCOC1CCC(C2CCC(/C=C/C3CCC(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C31H41F7O3/c1-2-17-39-25-15-11-23(12-16-25)22-9-5-20(6-10-22)3-4-21-7-13-24(14-8-21)30(34,35)40-26-18-27(32)29(28(33)19-26)41-31(36,37)38/h3-4,18-25H,2,5-17H2,1H3/b4-3+
InChIKeyLKXBPYSBMHSGHG-ONEGZZNKSA-N
MW594.65 g/mol
LogP9.99
Rot. Bonds10

About 5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene

5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene (PubChem CID 122503825) has the molecular formula C31H41F7O3 and a molecular weight of 594.65 g/mol. Its IUPAC name is 5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
PubChem CID122503825
Molecular FormulaC31H41F7O3
Molecular Weight594.65 g/mol
Exact Mass594.29
IUPAC Name5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
SMILESCCCOC1CCC(C2CCC(/C=C/C3CCC(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C31H41F7O3/c1-2-17-39-25-15-11-23(12-16-25)22-9-5-20(6-10-22)3-4-21-7-13-24(14-8-21)30(34,35)40-26-18-27(32)29(28(33)19-26)41-31(36,37)38/h3-4,18-25H,2,5-17H2,1H3/b4-3+
InChIKeyLKXBPYSBMHSGHG-ONEGZZNKSA-N
XLogP9.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene with MolForge

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Related Compounds

5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 122502050
2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene
CID 122503828
2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene
CID 122502186
2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-pentylbenzene
CID 122502096
5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane
CID 122503875
5-[[4-[2-[4-[difluoro-(4-propylcyclohexyl)methoxy]cyclohexyl]ethynyl]cyclohexyl]-difluoromethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 89280449
5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 134222349
5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 122502027
5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 122578041
2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 126501483
5-[difluoro-(4-methoxycyclohexyl)methoxy]-1,2,3-trifluorobenzene
CID 122501992
4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene
CID 59048837

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The IUPAC name of 5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene (CID 122503825) is 5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The canonical SMILES for 5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene is CCCOC1CCC(C2CCC(/C=C/C3CCC(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)CC3)CC2)CC1.
What is the InChIKey of 5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The InChIKey is LKXBPYSBMHSGHG-ONEGZZNKSA-N. The full InChI is InChI=1S/C31H41F7O3/c1-2-17-39-25-15-11-23(12-16-25)22-9-5-20(6-10-22)3-4-21-7-13-24(14-8-21)30(34,35)40-26-18-27(32)29(28(33)19-26)41-31(36,37)38/h3-4,18-25H,2,5-17H2,1H3/b4-3+.
What are the key properties of 5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?
5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene has a molecular weight of 594.65 g/mol, XLogP of 9.99, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 122503825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).