1-[2-fluoro-6-(4-hexoxyphenyl)-3-pyridinyl]octan-1-ol

C25H36FNO2 — CID 54512388

IUPAC1-[2-fluoro-6-(4-hexoxyphenyl)-3-pyridinyl]octan-1-ol
SMILESCCCCCCCC(O)c1ccc(-c2ccc(OCCCCCC)cc2)nc1F
InChIInChI=1S/C25H36FNO2/c1-3-5-7-9-10-12-24(28)22-17-18-23(27-25(22)26)20-13-15-21(16-14-20)29-19-11-8-6-4-2/h13-18,24,28H,3-12,19H2,1-2H3
InChIKeyYKAYBIWAQVOJPX-UHFFFAOYSA-N
MW401.57 g/mol
LogP7.24
Rot. Bonds14

About 1-[2-fluoro-6-(4-hexoxyphenyl)-3-pyridinyl]octan-1-ol

1-[2-fluoro-6-(4-hexoxyphenyl)-3-pyridinyl]octan-1-ol (PubChem CID 54512388) has the molecular formula C25H36FNO2 and a molecular weight of 401.57 g/mol. Its IUPAC name is 1-[2-fluoro-6-(4-hexoxyphenyl)-3-pyridinyl]octan-1-ol.

Molecular Properties

Compound Name1-[2-fluoro-6-(4-hexoxyphenyl)-3-pyridinyl]octan-1-ol
PubChem CID54512388
Molecular FormulaC25H36FNO2
Molecular Weight401.57 g/mol
Exact Mass401.27
IUPAC Name1-[2-fluoro-6-(4-hexoxyphenyl)-3-pyridinyl]octan-1-ol
SMILESCCCCCCCC(O)c1ccc(-c2ccc(OCCCCCC)cc2)nc1F
InChIInChI=1S/C25H36FNO2/c1-3-5-7-9-10-12-24(28)22-17-18-23(27-25(22)26)20-13-15-21(16-14-20)29-19-11-8-6-4-2/h13-18,24,28H,3-12,19H2,1-2H3
InChIKeyYKAYBIWAQVOJPX-UHFFFAOYSA-N
XLogP7.24
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.57
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-(4-hexoxyphenyl)-3-pyridinyl]octan-1-ol?
The IUPAC name of 1-[2-fluoro-6-(4-hexoxyphenyl)-3-pyridinyl]octan-1-ol (CID 54512388) is 1-[2-fluoro-6-(4-hexoxyphenyl)-3-pyridinyl]octan-1-ol.
What is the SMILES notation for 1-[2-fluoro-6-(4-hexoxyphenyl)-3-pyridinyl]octan-1-ol?
The canonical SMILES for 1-[2-fluoro-6-(4-hexoxyphenyl)-3-pyridinyl]octan-1-ol is CCCCCCCC(O)c1ccc(-c2ccc(OCCCCCC)cc2)nc1F.
What is the InChIKey of 1-[2-fluoro-6-(4-hexoxyphenyl)-3-pyridinyl]octan-1-ol?
The InChIKey is YKAYBIWAQVOJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FNO2/c1-3-5-7-9-10-12-24(28)22-17-18-23(27-25(22)26)20-13-15-21(16-14-20)29-19-11-8-6-4-2/h13-18,24,28H,3-12,19H2,1-2H3.
What are the key properties of 1-[2-fluoro-6-(4-hexoxyphenyl)-3-pyridinyl]octan-1-ol?
1-[2-fluoro-6-(4-hexoxyphenyl)-3-pyridinyl]octan-1-ol has a molecular weight of 401.57 g/mol, XLogP of 7.24, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-(4-hexoxyphenyl)-3-pyridinyl]octan-1-ol is sourced from PubChem (CID 54512388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).