2-[4-[[4-[4-(4-ethenylphenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2-fluorophenyl]oxirane

C29H27F3O2 — CID 88963912

IUPAC2-[4-[[4-[4-(4-ethenylphenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2-fluorophenyl]oxirane
SMILESC=Cc1ccc(-c2ccc(C3CCC(COc4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)cc1
InChIInChI=1S/C29H27F3O2/c1-2-18-3-7-20(8-4-18)23-13-14-24(29(32)28(23)31)21-9-5-19(6-10-21)16-33-22-11-12-25(26(30)15-22)27-17-34-27/h2-4,7-8,11-15,19,21,27H,1,5-6,9-10,16-17H2
InChIKeyVDEDVBKTILITKN-UHFFFAOYSA-N
MW464.53 g/mol
LogP7.84
Rot. Bonds7

About 2-[4-[[4-[4-(4-ethenylphenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2-fluorophenyl]oxirane

2-[4-[[4-[4-(4-ethenylphenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2-fluorophenyl]oxirane (PubChem CID 88963912) has the molecular formula C29H27F3O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-[4-[[4-[4-(4-ethenylphenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2-fluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[[4-[4-(4-ethenylphenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2-fluorophenyl]oxirane
PubChem CID88963912
Molecular FormulaC29H27F3O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name2-[4-[[4-[4-(4-ethenylphenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2-fluorophenyl]oxirane
SMILESC=Cc1ccc(-c2ccc(C3CCC(COc4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)cc1
InChIInChI=1S/C29H27F3O2/c1-2-18-3-7-20(8-4-18)23-13-14-24(29(32)28(23)31)21-9-5-19(6-10-21)16-33-22-11-12-25(26(30)15-22)27-17-34-27/h2-4,7-8,11-15,19,21,27H,1,5-6,9-10,16-17H2
InChIKeyVDEDVBKTILITKN-UHFFFAOYSA-N
XLogP7.84
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 57.84
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-ethenylphenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2-fluorophenyl]oxirane with MolForge

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Related Compounds

2-(4-ethenyl-2-fluorophenyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane
CID 58535466
1-[4-[2,3-difluoro-4-[4-[[3-fluoro-4-(oxiran-2-yl)phenoxy]methyl]phenyl]phenyl]cyclohexyl]butan-1-ol
CID 89124791
1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89431099
2-[4-[4-[(E)-2-[4-(4-ethenylphenyl)-2,3-difluorophenyl]ethenyl]phenyl]-2-fluorophenyl]oxirane
CID 89124727
1-[4-[(4-ethenyl-3-fluorophenoxy)methyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 58141008
2-[4-[4-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88967541
2-[4-[[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenoxy]methyl]-2-fluorocyclohex-2-en-1-yl]oxirane
CID 88953669
1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89430115
[3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate
CID 88964109
2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88963935
1-[[4-[2,3-difluoro-4-(4-prop-1-enylphenyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 77471031
1-[4-[2,3-difluoro-4-[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)phenyl]ethenyl]cyclohexyl]phenyl]phenyl]butan-1-ol
CID 88953460

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-(4-ethenylphenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2-fluorophenyl]oxirane?
The IUPAC name of 2-[4-[[4-[4-(4-ethenylphenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2-fluorophenyl]oxirane (CID 88963912) is 2-[4-[[4-[4-(4-ethenylphenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2-fluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[[4-[4-(4-ethenylphenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2-fluorophenyl]oxirane?
The canonical SMILES for 2-[4-[[4-[4-(4-ethenylphenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2-fluorophenyl]oxirane is C=Cc1ccc(-c2ccc(C3CCC(COc4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)cc1.
What is the InChIKey of 2-[4-[[4-[4-(4-ethenylphenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2-fluorophenyl]oxirane?
The InChIKey is VDEDVBKTILITKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3O2/c1-2-18-3-7-20(8-4-18)23-13-14-24(29(32)28(23)31)21-9-5-19(6-10-21)16-33-22-11-12-25(26(30)15-22)27-17-34-27/h2-4,7-8,11-15,19,21,27H,1,5-6,9-10,16-17H2.
What are the key properties of 2-[4-[[4-[4-(4-ethenylphenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2-fluorophenyl]oxirane?
2-[4-[[4-[4-(4-ethenylphenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2-fluorophenyl]oxirane has a molecular weight of 464.53 g/mol, XLogP of 7.84, 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-ethenylphenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2-fluorophenyl]oxirane is sourced from PubChem (CID 88963912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).