2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane

C28H34F2O2 — CID 90179616

IUPAC2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(c3ccc(-c4cc(F)c(C5CO5)c(F)c4)cc3)CC2)OC1
InChIInChI=1S/C28H34F2O2/c1-2-3-18-4-13-26(31-16-18)22-11-9-20(10-12-22)19-5-7-21(8-6-19)23-14-24(29)28(25(30)15-23)27-17-32-27/h5-8,14-15,18,20,22,26-27H,2-4,9-13,16-17H2,1H3
InChIKeyKLCSWXHGRNVOHG-UHFFFAOYSA-N
MW440.57 g/mol
LogP7.57
Rot. Bonds6

About 2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane

2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane (PubChem CID 90179616) has the molecular formula C28H34F2O2 and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane.

Molecular Properties

Compound Name2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane
PubChem CID90179616
Molecular FormulaC28H34F2O2
Molecular Weight440.57 g/mol
Exact Mass440.25
IUPAC Name2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(c3ccc(-c4cc(F)c(C5CO5)c(F)c4)cc3)CC2)OC1
InChIInChI=1S/C28H34F2O2/c1-2-3-18-4-13-26(31-16-18)22-11-9-20(10-12-22)19-5-7-21(8-6-19)23-14-24(29)28(25(30)15-23)27-17-32-27/h5-8,14-15,18,20,22,26-27H,2-4,9-13,16-17H2,1H3
InChIKeyKLCSWXHGRNVOHG-UHFFFAOYSA-N
XLogP7.57
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane
CID 140749869
[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate
CID 90179529
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656739
2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]phenyl]cyclohexyl]-5-pentyloxane
CID 58077465
2-propyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384631
2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane
CID 58090399
1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
(2R,4aR,8aR)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809342
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 20656727
2-(2,2-difluoroethenoxy)-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
CID 22443443
2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-1-(4-propylcyclohexyl)benzene
CID 54571988

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane?
The IUPAC name of 2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane (CID 90179616) is 2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane.
What is the SMILES notation for 2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane?
The canonical SMILES for 2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane is CCCC1CCC(C2CCC(c3ccc(-c4cc(F)c(C5CO5)c(F)c4)cc3)CC2)OC1.
What is the InChIKey of 2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane?
The InChIKey is KLCSWXHGRNVOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2O2/c1-2-3-18-4-13-26(31-16-18)22-11-9-20(10-12-22)19-5-7-21(8-6-19)23-14-24(29)28(25(30)15-23)27-17-32-27/h5-8,14-15,18,20,22,26-27H,2-4,9-13,16-17H2,1H3.
What are the key properties of 2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane?
2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane has a molecular weight of 440.57 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane is sourced from PubChem (CID 90179616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).