5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane

C23H27F3O2 — CID 126765182

IUPAC5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane
SMILESCCCCCC1CCC(c2ccc(-c3ccc(OC)cc3F)c(F)c2F)CO1
InChIInChI=1S/C23H27F3O2/c1-3-4-5-6-16-8-7-15(14-28-16)18-11-12-20(23(26)22(18)25)19-10-9-17(27-2)13-21(19)24/h9-13,15-16H,3-8,14H2,1-2H3
InChIKeyHSNUBVVAFUSLQV-UHFFFAOYSA-N
MW392.46 g/mol
LogP6.62
Rot. Bonds7

About 5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane

5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane (PubChem CID 126765182) has the molecular formula C23H27F3O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane.

Molecular Properties

Compound Name5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane
PubChem CID126765182
Molecular FormulaC23H27F3O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane
SMILESCCCCCC1CCC(c2ccc(-c3ccc(OC)cc3F)c(F)c2F)CO1
InChIInChI=1S/C23H27F3O2/c1-3-4-5-6-16-8-7-15(14-28-16)18-11-12-20(23(26)22(18)25)19-10-9-17(27-2)13-21(19)24/h9-13,15-16H,3-8,14H2,1-2H3
InChIKeyHSNUBVVAFUSLQV-UHFFFAOYSA-N
XLogP6.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 56.62
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-(2-fluoro-4-methoxyphenyl)-2-propyloxane
CID 144733899
5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-ethoxyoxane
CID 126765141
5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane
CID 126765381
5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane
CID 126765439
5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-hexyloxane
CID 126764861
5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane
CID 126765221
5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734005
5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane
CID 67733964
5-[4-[2,3-difluoro-4-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535318
5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734006
2-butoxy-5-[2,3-difluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]oxane;5-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-ethenyloxane;2-butyl-5-[2,3-difluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]oxane;2-butyl-5-[4-(4-ethenyl-2-fluorophenyl)-2,3-difluorophenyl]oxane;5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-ethenyloxane;5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-heptyloxane;5-[2,3-difluoro-4-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2-ethoxyoxane;2-ethenyl-5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane;5-[4-(4-ethenyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propyloxane;5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
CID 158925628

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane?
The IUPAC name of 5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane (CID 126765182) is 5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane.
What is the SMILES notation for 5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane?
The canonical SMILES for 5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane is CCCCCC1CCC(c2ccc(-c3ccc(OC)cc3F)c(F)c2F)CO1.
What is the InChIKey of 5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane?
The InChIKey is HSNUBVVAFUSLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O2/c1-3-4-5-6-16-8-7-15(14-28-16)18-11-12-20(23(26)22(18)25)19-10-9-17(27-2)13-21(19)24/h9-13,15-16H,3-8,14H2,1-2H3.
What are the key properties of 5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane?
5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane has a molecular weight of 392.46 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane is sourced from PubChem (CID 126765182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).