2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane

C28H33F3O3 — CID 89124595

IUPAC2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane
SMILESCOC1CCC(c2ccc(COC3CCC(c4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)CC1
InChIInChI=1S/C28H33F3O3/c1-32-21-8-4-18(5-9-21)23-12-7-20(27(30)28(23)31)15-33-22-10-2-17(3-11-22)19-6-13-24(25(29)14-19)26-16-34-26/h6-7,12-14,17-18,21-22,26H,2-5,8-11,15-16H2,1H3
InChIKeyQRKDRTQEGBLAIW-UHFFFAOYSA-N
MW474.56 g/mol
LogP7.09
Rot. Bonds7

About 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane

2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane (PubChem CID 89124595) 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)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane
PubChem CID89124595
Molecular FormulaC28H33F3O3
Molecular Weight474.56 g/mol
Exact Mass474.24
IUPAC Name2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane
SMILESCOC1CCC(c2ccc(COC3CCC(c4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)CC1
InChIInChI=1S/C28H33F3O3/c1-32-21-8-4-18(5-9-21)23-12-7-20(27(30)28(23)31)15-33-22-10-2-17(3-11-22)19-6-13-24(25(29)14-19)26-16-34-26/h6-7,12-14,17-18,21-22,26H,2-5,8-11,15-16H2,1H3
InChIKeyQRKDRTQEGBLAIW-UHFFFAOYSA-N
XLogP7.09
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 ≤ 57.09
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)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane with MolForge

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Related Compounds

2-[4-[4-[(4-ethenyl-2,3-difluorophenyl)methoxy]cyclohexyl]-3-fluorophenyl]oxirane
CID 88589807
2-[4-[4-[4-[(2,3-difluoro-4-propylphenyl)methoxy]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88967666
2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane
CID 88964208
1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene
CID 70946173
2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane
CID 89124670
1-[[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene
CID 58141585
1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]propan-1-ol
CID 88857330
2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 88953262
2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 89124555
1-[2,3-difluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]butan-1-ol
CID 88589798
1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol
CID 88967683
1-[[4-(4-ethyl-2-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene
CID 58141630

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane?
The IUPAC name of 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane (CID 89124595) is 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane?
The canonical SMILES for 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane is COC1CCC(c2ccc(COC3CCC(c4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)CC1.
What is the InChIKey of 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane?
The InChIKey is QRKDRTQEGBLAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3O3/c1-32-21-8-4-18(5-9-21)23-12-7-20(27(30)28(23)31)15-33-22-10-2-17(3-11-22)19-6-13-24(25(29)14-19)26-16-34-26/h6-7,12-14,17-18,21-22,26H,2-5,8-11,15-16H2,1H3.
What are the key properties of 2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane?
2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane has a molecular weight of 474.56 g/mol, XLogP of 7.09, 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)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane is sourced from PubChem (CID 89124595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).