2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane

C28H27F3O3 — CID 88964208

IUPAC2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane
SMILESCOc1ccc(-c2ccc(C3CCC(OCc4ccc(C5CO5)cc4F)CC3)c(F)c2F)cc1
InChIInChI=1S/C28H27F3O3/c1-32-21-8-4-17(5-9-21)23-12-13-24(28(31)27(23)30)18-6-10-22(11-7-18)33-15-20-3-2-19(14-25(20)29)26-16-34-26/h2-5,8-9,12-14,18,22,26H,6-7,10-11,15-16H2,1H3
InChIKeyHIJNVTZCAJYNHZ-UHFFFAOYSA-N
MW468.52 g/mol
LogP7.09
Rot. Bonds7

About 2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane

2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane (PubChem CID 88964208) has the molecular formula C28H27F3O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane
PubChem CID88964208
Molecular FormulaC28H27F3O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane
SMILESCOc1ccc(-c2ccc(C3CCC(OCc4ccc(C5CO5)cc4F)CC3)c(F)c2F)cc1
InChIInChI=1S/C28H27F3O3/c1-32-21-8-4-17(5-9-21)23-12-13-24(28(31)27(23)30)18-6-10-22(11-7-18)33-15-20-3-2-19(14-25(20)29)26-16-34-26/h2-5,8-9,12-14,18,22,26H,6-7,10-11,15-16H2,1H3
InChIKeyHIJNVTZCAJYNHZ-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 ≤ 500468.52
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-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane with MolForge

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Related Compounds

1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol
CID 88967683
2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane
CID 89124595
1-[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 70946168
2-[4-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorophenyl]oxirane
CID 88963639
2-[4-[4-[4-[(2,3-difluoro-4-propylphenyl)methoxy]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88967666
2-[4-[4-[(4-ethenyl-2,3-difluorophenyl)methoxy]cyclohexyl]-3-fluorophenyl]oxirane
CID 88589807
1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene
CID 89430216
5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-ethoxyoxane
CID 126765141
1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429667
2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane
CID 88964043
1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene
CID 89430400
2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane
CID 89124613

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane?
The IUPAC name of 2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane (CID 88964208) is 2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane?
The canonical SMILES for 2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane is COc1ccc(-c2ccc(C3CCC(OCc4ccc(C5CO5)cc4F)CC3)c(F)c2F)cc1.
What is the InChIKey of 2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane?
The InChIKey is HIJNVTZCAJYNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O3/c1-32-21-8-4-17(5-9-21)23-12-13-24(28(31)27(23)30)18-6-10-22(11-7-18)33-15-20-3-2-19(14-25(20)29)26-16-34-26/h2-5,8-9,12-14,18,22,26H,6-7,10-11,15-16H2,1H3.
What are the key properties of 2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane?
2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane has a molecular weight of 468.52 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-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane is sourced from PubChem (CID 88964208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).