2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane

C27H25F3O3 — CID 89045959

IUPAC2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane
SMILESCC1CCC(COc2ccc(-c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)cc2F)OC1
InChIInChI=1S/C27H25F3O3/c1-16-2-8-20(31-13-16)14-32-24-11-7-19(12-23(24)28)17-3-5-18(6-4-17)21-9-10-22(25-15-33-25)27(30)26(21)29/h3-7,9-12,16,20,25H,2,8,13-15H2,1H3
InChIKeyMUQLKYHXECYOHD-UHFFFAOYSA-N
MW454.49 g/mol
LogP6.70
Rot. Bonds6

About 2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane

2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane (PubChem CID 89045959) has the molecular formula C27H25F3O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane.

Molecular Properties

Compound Name2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane
PubChem CID89045959
Molecular FormulaC27H25F3O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane
SMILESCC1CCC(COc2ccc(-c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)cc2F)OC1
InChIInChI=1S/C27H25F3O3/c1-16-2-8-20(31-13-16)14-32-24-11-7-19(12-23(24)28)17-3-5-18(6-4-17)21-9-10-22(25-15-33-25)27(30)26(21)29/h3-7,9-12,16,20,25H,2,8,13-15H2,1H3
InChIKeyMUQLKYHXECYOHD-UHFFFAOYSA-N
XLogP6.70
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane
CID 88998214
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane
CID 70866846
2-[[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]methyl]-5-methyloxane
CID 145301371
5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane
CID 126765337
2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane
CID 126765361
CID 88998272
CID 88998272
2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70820703
2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765275
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane
CID 67733391
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane
CID 143773009
5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane
CID 126765439
[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenyl] 4-butylcyclohexene-1-carboxylate
CID 88998148

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane?
The IUPAC name of 2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane (CID 89045959) is 2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane.
What is the SMILES notation for 2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane?
The canonical SMILES for 2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane is CC1CCC(COc2ccc(-c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)cc2F)OC1.
What is the InChIKey of 2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane?
The InChIKey is MUQLKYHXECYOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O3/c1-16-2-8-20(31-13-16)14-32-24-11-7-19(12-23(24)28)17-3-5-18(6-4-17)21-9-10-22(25-15-33-25)27(30)26(21)29/h3-7,9-12,16,20,25H,2,8,13-15H2,1H3.
What are the key properties of 2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane?
2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane has a molecular weight of 454.49 g/mol, XLogP of 6.70, 6 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-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane is sourced from PubChem (CID 89045959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).