2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane

C28H33F3O3 — CID 89124670

IUPAC2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane
SMILESCOC1CCC(c2ccc(OCC3CCC(c4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C28H33F3O3/c1-32-21-9-6-19(7-10-21)23-12-13-25(28(31)27(23)30)33-15-17-2-4-18(5-3-17)22-11-8-20(14-24(22)29)26-16-34-26/h8,11-14,17-19,21,26H,2-7,9-10,15-16H2,1H3
InChIKeyPSCVRDOWFXTRAU-UHFFFAOYSA-N
MW474.56 g/mol
LogP7.20
Rot. Bonds7

About 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane

2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane (PubChem CID 89124670) has the molecular formula C28H33F3O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane
PubChem CID89124670
Molecular FormulaC28H33F3O3
Molecular Weight474.56 g/mol
Exact Mass474.24
IUPAC Name2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane
SMILESCOC1CCC(c2ccc(OCC3CCC(c4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C28H33F3O3/c1-32-21-9-6-19(7-10-21)23-12-13-25(28(31)27(23)30)33-15-17-2-4-18(5-3-17)22-11-8-20(14-24(22)29)26-16-34-26/h8,11-14,17-19,21,26H,2-7,9-10,15-16H2,1H3
InChIKeyPSCVRDOWFXTRAU-UHFFFAOYSA-N
XLogP7.20
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 89124555
2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane
CID 88964237
2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88963986
1-[4-[2,3-difluoro-4-[4-[[2-fluoro-4-(oxiran-2-yl)phenoxy]methyl]cyclohexyl]phenyl]cyclohexyl]butan-1-ol
CID 88964222
2-[4-[4-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88967541
2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane
CID 89124595
1-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]methoxy]phenyl]butan-1-ol
CID 88977703
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene
CID 89429785
1-[2-[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 89430825
[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate
CID 88964238
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89429969
2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane
CID 88964043

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane?
The IUPAC name of 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane (CID 89124670) is 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane?
The canonical SMILES for 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane is COC1CCC(c2ccc(OCC3CCC(c4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1.
What is the InChIKey of 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane?
The InChIKey is PSCVRDOWFXTRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3O3/c1-32-21-9-6-19(7-10-21)23-12-13-25(28(31)27(23)30)33-15-17-2-4-18(5-3-17)22-11-8-20(14-24(22)29)26-16-34-26/h8,11-14,17-19,21,26H,2-7,9-10,15-16H2,1H3.
What are the key properties of 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane?
2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane has a molecular weight of 474.56 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane is sourced from PubChem (CID 89124670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).