5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane

C26H33F3O2 — CID 126765463

IUPAC5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
SMILESCCCCCOC1CCC(c2ccc(-c3ccc(CCCC)c(F)c3)c(F)c2F)CO1
InChIInChI=1S/C26H33F3O2/c1-3-5-7-15-30-24-14-11-20(17-31-24)22-13-12-21(25(28)26(22)29)19-10-9-18(8-6-4-2)23(27)16-19/h9-10,12-13,16,20,24H,3-8,11,14-15,17H2,1-2H3
InChIKeyMTGNQUQQYNZSHC-UHFFFAOYSA-N
MW434.54 g/mol
LogP7.54
Rot. Bonds10

About 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane

5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane (PubChem CID 126765463) has the molecular formula C26H33F3O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane.

Molecular Properties

Compound Name5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
PubChem CID126765463
Molecular FormulaC26H33F3O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
SMILESCCCCCOC1CCC(c2ccc(-c3ccc(CCCC)c(F)c3)c(F)c2F)CO1
InChIInChI=1S/C26H33F3O2/c1-3-5-7-15-30-24-14-11-20(17-31-24)22-13-12-21(25(28)26(22)29)19-10-9-18(8-6-4-2)23(27)16-19/h9-10,12-13,16,20,24H,3-8,11,14-15,17H2,1-2H3
InChIKeyMTGNQUQQYNZSHC-UHFFFAOYSA-N
XLogP7.54
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 ≤ 57.54
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-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
CID 126765456
5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane
CID 126765460
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-methylphenyl)-2-fluorophenyl]-2-propoxyoxane
CID 126764630
5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane
CID 126765173
5-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-2-propoxyoxane
CID 126764647
5-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535782
5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane;5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-heptyloxane;5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-pentoxyoxane;5-[2,3-difluoro-4-(3-fluoro-4-pentylphenyl)phenyl]-2-ethenyloxane;5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-heptyloxane;5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-hexyloxane;5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane;5-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2-ethenyloxane;5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexoxyoxane;5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
CID 159230482
5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-pentoxyoxane
CID 126764928
2-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-5-ethyloxane
CID 126765240
5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-ethoxyoxane
CID 126764605

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane?
The IUPAC name of 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane (CID 126765463) is 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane.
What is the SMILES notation for 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane?
The canonical SMILES for 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane is CCCCCOC1CCC(c2ccc(-c3ccc(CCCC)c(F)c3)c(F)c2F)CO1.
What is the InChIKey of 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane?
The InChIKey is MTGNQUQQYNZSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3O2/c1-3-5-7-15-30-24-14-11-20(17-31-24)22-13-12-21(25(28)26(22)29)19-10-9-18(8-6-4-2)23(27)16-19/h9-10,12-13,16,20,24H,3-8,11,14-15,17H2,1-2H3.
What are the key properties of 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane?
5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane has a molecular weight of 434.54 g/mol, XLogP of 7.54, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane is sourced from PubChem (CID 126765463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).