5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane

C26H33F3O2 — CID 126764628

IUPAC5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane
SMILESCCCCCCOc1ccc(-c2ccc(C3CCC(CCC)OC3)c(F)c2)c(F)c1F
InChIInChI=1S/C26H33F3O2/c1-3-5-6-7-15-30-24-14-13-22(25(28)26(24)29)18-10-12-21(23(27)16-18)19-9-11-20(8-4-2)31-17-19/h10,12-14,16,19-20H,3-9,11,15,17H2,1-2H3
InChIKeyNJFJMHHJCLRARZ-UHFFFAOYSA-N
MW434.54 g/mol
LogP7.79
Rot. Bonds10

About 5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane

5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane (PubChem CID 126764628) has the molecular formula C26H33F3O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane.

Molecular Properties

Compound Name5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane
PubChem CID126764628
Molecular FormulaC26H33F3O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane
SMILESCCCCCCOc1ccc(-c2ccc(C3CCC(CCC)OC3)c(F)c2)c(F)c1F
InChIInChI=1S/C26H33F3O2/c1-3-5-6-7-15-30-24-14-13-22(25(28)26(24)29)18-10-12-21(23(27)16-18)19-9-11-20(8-4-2)31-17-19/h10,12-14,16,19-20H,3-9,11,15,17H2,1-2H3
InChIKeyNJFJMHHJCLRARZ-UHFFFAOYSA-N
XLogP7.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764610
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733937
5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane
CID 126764693
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane
CID 67733391
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733822
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733836
5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane
CID 126765439
5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane
CID 126765450
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane
CID 126764872
5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-methoxyoxane
CID 126764609
2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733779

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane?
The IUPAC name of 5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane (CID 126764628) is 5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane.
What is the SMILES notation for 5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane?
The canonical SMILES for 5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane is CCCCCCOc1ccc(-c2ccc(C3CCC(CCC)OC3)c(F)c2)c(F)c1F.
What is the InChIKey of 5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane?
The InChIKey is NJFJMHHJCLRARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3O2/c1-3-5-6-7-15-30-24-14-13-22(25(28)26(24)29)18-10-12-21(23(27)16-18)19-9-11-20(8-4-2)31-17-19/h10,12-14,16,19-20H,3-9,11,15,17H2,1-2H3.
What are the key properties of 5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane?
5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane has a molecular weight of 434.54 g/mol, XLogP of 7.79, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane is sourced from PubChem (CID 126764628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).