2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane

C29H34F4O2 — CID 88963986

IUPAC2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane
SMILESCCC1CCC(c2ccc(OCC3CCC(c4ccc(C5CO5)c(F)c4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C29H34F4O2/c1-2-17-3-7-19(8-4-17)22-13-14-24(29(33)27(22)31)34-15-18-5-9-20(10-6-18)21-11-12-23(25-16-35-25)28(32)26(21)30/h11-14,17-20,25H,2-10,15-16H2,1H3
InChIKeyRYWHWWHGGBDIIW-UHFFFAOYSA-N
MW490.58 g/mol
LogP8.35
Rot. Bonds7

About 2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane

2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane (PubChem CID 88963986) has the molecular formula C29H34F4O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane
PubChem CID88963986
Molecular FormulaC29H34F4O2
Molecular Weight490.58 g/mol
Exact Mass490.25
IUPAC Name2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane
SMILESCCC1CCC(c2ccc(OCC3CCC(c4ccc(C5CO5)c(F)c4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C29H34F4O2/c1-2-17-3-7-19(8-4-17)22-13-14-24(29(33)27(22)31)34-15-18-5-9-20(10-6-18)21-11-12-23(25-16-35-25)28(32)26(21)30/h11-14,17-20,25H,2-10,15-16H2,1H3
InChIKeyRYWHWWHGGBDIIW-UHFFFAOYSA-N
XLogP8.35
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 58.35
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-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane with MolForge

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Related Compounds

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-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 89124555
1-ethoxy-4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2,3-difluorobenzene
CID 134358646
2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane
CID 89124670
1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene
CID 58141449
[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate
CID 88964012
2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane
CID 89276327
1-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-4-ethyl-2,3-difluorobenzene
CID 58141128
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89429969
1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89430115
4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2,3-difluoro-N-methylaniline
CID 162009998
2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88957907

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane?
The IUPAC name of 2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane (CID 88963986) is 2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane?
The canonical SMILES for 2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane is CCC1CCC(c2ccc(OCC3CCC(c4ccc(C5CO5)c(F)c4F)CC3)c(F)c2F)CC1.
What is the InChIKey of 2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane?
The InChIKey is RYWHWWHGGBDIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4O2/c1-2-17-3-7-19(8-4-17)22-13-14-24(29(33)27(22)31)34-15-18-5-9-20(10-6-18)21-11-12-23(25-16-35-25)28(32)26(21)30/h11-14,17-20,25H,2-10,15-16H2,1H3.
What are the key properties of 2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane?
2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane has a molecular weight of 490.58 g/mol, XLogP of 8.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 88963986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).