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

C30H37F3O2 — CID 89124555

IUPAC2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane
SMILESCCCC1CCC(c2ccc(OCC3CCC(c4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)CC1
InChIInChI=1S/C30H37F3O2/c1-2-3-19-4-10-22(11-5-19)24-14-15-27(30(33)29(24)32)34-17-20-6-8-21(9-7-20)23-12-13-25(26(31)16-23)28-18-35-28/h12-16,19-22,28H,2-11,17-18H2,1H3
InChIKeyFIIYAQVPVZVHHU-UHFFFAOYSA-N
MW486.62 g/mol
LogP8.60
Rot. Bonds8

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

2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane (PubChem CID 89124555) has the molecular formula C30H37F3O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane
PubChem CID89124555
Molecular FormulaC30H37F3O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane
SMILESCCCC1CCC(c2ccc(OCC3CCC(c4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)CC1
InChIInChI=1S/C30H37F3O2/c1-2-3-19-4-10-22(11-5-19)24-14-15-27(30(33)29(24)32)34-17-20-6-8-21(9-7-20)23-12-13-25(26(31)16-23)28-18-35-28/h12-16,19-22,28H,2-11,17-18H2,1H3
InChIKeyFIIYAQVPVZVHHU-UHFFFAOYSA-N
XLogP8.60
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

1-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]methoxy]phenyl]butan-1-ol
CID 88977703
2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane
CID 89124670
2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88963986
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
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-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane
CID 88964043
2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene
CID 123809701
2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane
CID 88964237
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene
CID 89429785
[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate
CID 88964238
2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane
CID 89069191

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane?
The IUPAC name of 2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane (CID 89124555) is 2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane?
The canonical SMILES for 2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane is CCCC1CCC(c2ccc(OCC3CCC(c4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)CC1.
What is the InChIKey of 2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane?
The InChIKey is FIIYAQVPVZVHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3O2/c1-2-3-19-4-10-22(11-5-19)24-14-15-27(30(33)29(24)32)34-17-20-6-8-21(9-7-20)23-12-13-25(26(31)16-23)28-18-35-28/h12-16,19-22,28H,2-11,17-18H2,1H3.
What are the key properties of 2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane?
2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane has a molecular weight of 486.62 g/mol, XLogP of 8.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane is sourced from PubChem (CID 89124555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).