5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane

C25H31F3O2 — CID 126765439

IUPAC5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane
SMILESCCCCCCC1CCC(c2ccc(-c3ccc(OCC)c(F)c3)c(F)c2F)CO1
InChIInChI=1S/C25H31F3O2/c1-3-5-6-7-8-19-11-9-18(16-30-19)21-13-12-20(24(27)25(21)28)17-10-14-23(29-4-2)22(26)15-17/h10,12-15,18-19H,3-9,11,16H2,1-2H3
InChIKeyBFNIUXQMRLDSST-UHFFFAOYSA-N
MW420.52 g/mol
LogP7.40
Rot. Bonds9

About 5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane

5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane (PubChem CID 126765439) has the molecular formula C25H31F3O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane.

Molecular Properties

Compound Name5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane
PubChem CID126765439
Molecular FormulaC25H31F3O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane
SMILESCCCCCCC1CCC(c2ccc(-c3ccc(OCC)c(F)c3)c(F)c2F)CO1
InChIInChI=1S/C25H31F3O2/c1-3-5-6-7-8-19-11-9-18(16-30-19)21-13-12-20(24(27)25(21)28)17-10-14-23(29-4-2)22(26)15-17/h10,12-15,18-19H,3-9,11,16H2,1-2H3
InChIKeyBFNIUXQMRLDSST-UHFFFAOYSA-N
XLogP7.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 57.40
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-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane
CID 126765450
5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764628
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733937
5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane
CID 126765381
5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane
CID 126765420
5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764610
5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane
CID 126764693
5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734006
5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane
CID 67733964
5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734005
5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane
CID 126765460
5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane?
The IUPAC name of 5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane (CID 126765439) is 5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane.
What is the SMILES notation for 5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane?
The canonical SMILES for 5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane is CCCCCCC1CCC(c2ccc(-c3ccc(OCC)c(F)c3)c(F)c2F)CO1.
What is the InChIKey of 5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane?
The InChIKey is BFNIUXQMRLDSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3O2/c1-3-5-6-7-8-19-11-9-18(16-30-19)21-13-12-20(24(27)25(21)28)17-10-14-23(29-4-2)22(26)15-17/h10,12-15,18-19H,3-9,11,16H2,1-2H3.
What are the key properties of 5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane?
5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane has a molecular weight of 420.52 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane is sourced from PubChem (CID 126765439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).