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

C24H27F3O3 — CID 59790931

IUPAC2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane
SMILESFc1cc(-c2ccc(CCC3CCC(OCOCC4CO4)CC3)cc2)cc(F)c1F
InChIInChI=1S/C24H27F3O3/c25-22-11-19(12-23(26)24(22)27)18-7-3-16(4-8-18)1-2-17-5-9-20(10-6-17)30-15-28-13-21-14-29-21/h3-4,7-8,11-12,17,20-21H,1-2,5-6,9-10,13-15H2
InChIKeyGFSTYEIUOFSBSP-UHFFFAOYSA-N
MW420.47 g/mol
LogP5.65
Rot. Bonds9

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

2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane (PubChem CID 59790931) has the molecular formula C24H27F3O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane.

Molecular Properties

Compound Name2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane
PubChem CID59790931
Molecular FormulaC24H27F3O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane
SMILESFc1cc(-c2ccc(CCC3CCC(OCOCC4CO4)CC3)cc2)cc(F)c1F
InChIInChI=1S/C24H27F3O3/c25-22-11-19(12-23(26)24(22)27)18-7-3-16(4-8-18)1-2-17-5-9-20(10-6-17)30-15-28-13-21-14-29-21/h3-4,7-8,11-12,17,20-21H,1-2,5-6,9-10,13-15H2
InChIKeyGFSTYEIUOFSBSP-UHFFFAOYSA-N
XLogP5.65
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.65
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'}

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Related Compounds

2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59790578
2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
CID 59790951
2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59791128
2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile
CID 59790919
ethyl-[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]silane
CID 123749784
5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane
CID 166662193
2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
CID 59791027
4-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2-difluorobenzene
CID 14993447
2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane
CID 20653777
2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 140976280
2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790799
2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-(4-iodocyclohexyl)ethyl]phenyl]benzene
CID 162547419

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane?
The IUPAC name of 2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane (CID 59790931) is 2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane.
What is the SMILES notation for 2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane?
The canonical SMILES for 2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane is Fc1cc(-c2ccc(CCC3CCC(OCOCC4CO4)CC3)cc2)cc(F)c1F.
What is the InChIKey of 2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane?
The InChIKey is GFSTYEIUOFSBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O3/c25-22-11-19(12-23(26)24(22)27)18-7-3-16(4-8-18)1-2-17-5-9-20(10-6-17)30-15-28-13-21-14-29-21/h3-4,7-8,11-12,17,20-21H,1-2,5-6,9-10,13-15H2.
What are the key properties of 2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane?
2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane has a molecular weight of 420.47 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane is sourced from PubChem (CID 59790931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).