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

C28H34F2O3 — CID 59791128

IUPAC2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
SMILESFc1ccc(-c2ccc(C3CCC(C4CCC(OCOCC5CO5)CC4)CC3)cc2)cc1F
InChIInChI=1S/C28H34F2O3/c29-27-14-11-24(15-28(27)30)23-7-5-20(6-8-23)19-1-3-21(4-2-19)22-9-12-25(13-10-22)33-18-31-16-26-17-32-26/h5-8,11,14-15,19,21-22,25-26H,1-4,9-10,12-13,16-18H2
InChIKeyGHJCSEFFQQODHY-UHFFFAOYSA-N
MW456.57 g/mol
LogP6.85
Rot. Bonds8

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

2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane (PubChem CID 59791128) has the molecular formula C28H34F2O3 and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane.

Molecular Properties

Compound Name2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
PubChem CID59791128
Molecular FormulaC28H34F2O3
Molecular Weight456.57 g/mol
Exact Mass456.25
IUPAC Name2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
SMILESFc1ccc(-c2ccc(C3CCC(C4CCC(OCOCC5CO5)CC4)CC3)cc2)cc1F
InChIInChI=1S/C28H34F2O3/c29-27-14-11-24(15-28(27)30)23-7-5-20(6-8-23)19-1-3-21(4-2-19)22-9-12-25(13-10-22)33-18-31-16-26-17-32-26/h5-8,11,14-15,19,21-22,25-26H,1-4,9-10,12-13,16-18H2
InChIKeyGHJCSEFFQQODHY-UHFFFAOYSA-N
XLogP6.85
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane with MolForge

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Related Compounds

2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59790578
2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile
CID 59790919
2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
CID 59791027
2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
CID 59790951
4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile
CID 59790548
4-[4-(4-cyclohexylcyclohexyl)phenyl]-1,2-difluorobenzene
CID 134241732
2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59790931
2-[[4-(4-fluorophenyl)cyclohexyl]oxymethyl]oxirane
CID 59790559
1,2-difluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 22886833
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
5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane
CID 18997892

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane?
The IUPAC name of 2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane (CID 59791128) is 2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane.
What is the SMILES notation for 2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane?
The canonical SMILES for 2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane is Fc1ccc(-c2ccc(C3CCC(C4CCC(OCOCC5CO5)CC4)CC3)cc2)cc1F.
What is the InChIKey of 2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane?
The InChIKey is GHJCSEFFQQODHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2O3/c29-27-14-11-24(15-28(27)30)23-7-5-20(6-8-23)19-1-3-21(4-2-19)22-9-12-25(13-10-22)33-18-31-16-26-17-32-26/h5-8,11,14-15,19,21-22,25-26H,1-4,9-10,12-13,16-18H2.
What are the key properties of 2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane?
2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane has a molecular weight of 456.57 g/mol, XLogP of 6.85, 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-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane is sourced from PubChem (CID 59791128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).