7-fluoro-8-[4-(6-fluoro-5-octoxy-2-pyridinyl)phenyl]octan-4-ol

C27H39F2NO2 — CID 57236848

IUPAC7-fluoro-8-[4-(6-fluoro-5-octoxy-2-pyridinyl)phenyl]octan-4-ol
SMILESCCCCCCCCOc1ccc(-c2ccc(CC(F)CCC(O)CCC)cc2)nc1F
InChIInChI=1S/C27H39F2NO2/c1-3-5-6-7-8-9-19-32-26-18-17-25(30-27(26)29)22-13-11-21(12-14-22)20-23(28)15-16-24(31)10-4-2/h11-14,17-18,23-24,31H,3-10,15-16,19-20H2,1-2H3
InChIKeyGNCSPZVRGATNBA-UHFFFAOYSA-N
MW447.61 g/mol
LogP7.45
Rot. Bonds16

About 7-fluoro-8-[4-(6-fluoro-5-octoxy-2-pyridinyl)phenyl]octan-4-ol

7-fluoro-8-[4-(6-fluoro-5-octoxy-2-pyridinyl)phenyl]octan-4-ol (PubChem CID 57236848) has the molecular formula C27H39F2NO2 and a molecular weight of 447.61 g/mol. Its IUPAC name is 7-fluoro-8-[4-(6-fluoro-5-octoxy-2-pyridinyl)phenyl]octan-4-ol.

Molecular Properties

Compound Name7-fluoro-8-[4-(6-fluoro-5-octoxy-2-pyridinyl)phenyl]octan-4-ol
PubChem CID57236848
Molecular FormulaC27H39F2NO2
Molecular Weight447.61 g/mol
Exact Mass447.29
IUPAC Name7-fluoro-8-[4-(6-fluoro-5-octoxy-2-pyridinyl)phenyl]octan-4-ol
SMILESCCCCCCCCOc1ccc(-c2ccc(CC(F)CCC(O)CCC)cc2)nc1F
InChIInChI=1S/C27H39F2NO2/c1-3-5-6-7-8-9-19-32-26-18-17-25(30-27(26)29)22-13-11-21(12-14-22)20-23(28)15-16-24(31)10-4-2/h11-14,17-18,23-24,31H,3-10,15-16,19-20H2,1-2H3
InChIKeyGNCSPZVRGATNBA-UHFFFAOYSA-N
XLogP7.45
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.61
LogP ≤ 57.45
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 7-fluoro-8-[4-(6-fluoro-5-octoxy-2-pyridinyl)phenyl]octan-4-ol?
The IUPAC name of 7-fluoro-8-[4-(6-fluoro-5-octoxy-2-pyridinyl)phenyl]octan-4-ol (CID 57236848) is 7-fluoro-8-[4-(6-fluoro-5-octoxy-2-pyridinyl)phenyl]octan-4-ol.
What is the SMILES notation for 7-fluoro-8-[4-(6-fluoro-5-octoxy-2-pyridinyl)phenyl]octan-4-ol?
The canonical SMILES for 7-fluoro-8-[4-(6-fluoro-5-octoxy-2-pyridinyl)phenyl]octan-4-ol is CCCCCCCCOc1ccc(-c2ccc(CC(F)CCC(O)CCC)cc2)nc1F.
What is the InChIKey of 7-fluoro-8-[4-(6-fluoro-5-octoxy-2-pyridinyl)phenyl]octan-4-ol?
The InChIKey is GNCSPZVRGATNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F2NO2/c1-3-5-6-7-8-9-19-32-26-18-17-25(30-27(26)29)22-13-11-21(12-14-22)20-23(28)15-16-24(31)10-4-2/h11-14,17-18,23-24,31H,3-10,15-16,19-20H2,1-2H3.
What are the key properties of 7-fluoro-8-[4-(6-fluoro-5-octoxy-2-pyridinyl)phenyl]octan-4-ol?
7-fluoro-8-[4-(6-fluoro-5-octoxy-2-pyridinyl)phenyl]octan-4-ol has a molecular weight of 447.61 g/mol, XLogP of 7.45, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-[4-(6-fluoro-5-octoxy-2-pyridinyl)phenyl]octan-4-ol is sourced from PubChem (CID 57236848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).