2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane

C28H33F3O3 — CID 59790578

IUPAC2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
SMILESFc1cc(-c2ccc(C3CCC(C4CCC(OCOCC5CO5)CC4)CC3)cc2)cc(F)c1F
InChIInChI=1S/C28H33F3O3/c29-26-13-23(14-27(30)28(26)31)22-7-5-19(6-8-22)18-1-3-20(4-2-18)21-9-11-24(12-10-21)34-17-32-15-25-16-33-25/h5-8,13-14,18,20-21,24-25H,1-4,9-12,15-17H2
InChIKeyLKXREKAVWZHFJK-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.99
Rot. Bonds8

About 2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane

2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane (PubChem CID 59790578) has the molecular formula C28H33F3O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane.

Molecular Properties

Compound Name2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
PubChem CID59790578
Molecular FormulaC28H33F3O3
Molecular Weight474.56 g/mol
Exact Mass474.24
IUPAC Name2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
SMILESFc1cc(-c2ccc(C3CCC(C4CCC(OCOCC5CO5)CC4)CC3)cc2)cc(F)c1F
InChIInChI=1S/C28H33F3O3/c29-26-13-23(14-27(30)28(26)31)22-7-5-19(6-8-22)18-1-3-20(4-2-18)21-9-11-24(12-10-21)34-17-32-15-25-16-33-25/h5-8,13-14,18,20-21,24-25H,1-4,9-12,15-17H2
InChIKeyLKXREKAVWZHFJK-UHFFFAOYSA-N
XLogP6.99
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane with MolForge

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Related Compounds

2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59791128
2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
CID 59790951
2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile
CID 59790919
2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59790931
2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
CID 59791027
4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile
CID 59790548
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 157263040
2-[[4-(4-fluorophenyl)cyclohexyl]oxymethyl]oxirane
CID 59790559
4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile
CID 91582864
[4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate
CID 59790764
1,2,3-trifluoro-5-[4-[4-(fluoromethyl)cyclohexyl]phenyl]benzene
CID 59938749
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane?
The IUPAC name of 2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane (CID 59790578) is 2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane.
What is the SMILES notation for 2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane?
The canonical SMILES for 2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane is Fc1cc(-c2ccc(C3CCC(C4CCC(OCOCC5CO5)CC4)CC3)cc2)cc(F)c1F.
What is the InChIKey of 2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane?
The InChIKey is LKXREKAVWZHFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3O3/c29-26-13-23(14-27(30)28(26)31)22-7-5-19(6-8-22)18-1-3-20(4-2-18)21-9-11-24(12-10-21)34-17-32-15-25-16-33-25/h5-8,13-14,18,20-21,24-25H,1-4,9-12,15-17H2.
What are the key properties of 2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane?
2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane has a molecular weight of 474.56 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane is sourced from PubChem (CID 59790578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).