2-fluoro-3-octoxy-6-[4-(4-octylphenyl)phenyl]pyridine

C33H44FNO — CID 19046955

IUPAC2-fluoro-3-octoxy-6-[4-(4-octylphenyl)phenyl]pyridine
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCCCC)cc3)cc2)nc1F
InChIInChI=1S/C33H44FNO/c1-3-5-7-9-11-13-15-27-16-18-28(19-17-27)29-20-22-30(23-21-29)31-24-25-32(33(34)35-31)36-26-14-12-10-8-6-4-2/h16-25H,3-15,26H2,1-2H3
InChIKeyCXOXLPLBXLXIJZ-UHFFFAOYSA-N
MW489.72 g/mol
LogP10.20
Rot. Bonds17

About 2-fluoro-3-octoxy-6-[4-(4-octylphenyl)phenyl]pyridine

2-fluoro-3-octoxy-6-[4-(4-octylphenyl)phenyl]pyridine (PubChem CID 19046955) has the molecular formula C33H44FNO and a molecular weight of 489.72 g/mol. Its IUPAC name is 2-fluoro-3-octoxy-6-[4-(4-octylphenyl)phenyl]pyridine.

Molecular Properties

Compound Name2-fluoro-3-octoxy-6-[4-(4-octylphenyl)phenyl]pyridine
PubChem CID19046955
Molecular FormulaC33H44FNO
Molecular Weight489.72 g/mol
Exact Mass489.34
IUPAC Name2-fluoro-3-octoxy-6-[4-(4-octylphenyl)phenyl]pyridine
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCCCC)cc3)cc2)nc1F
InChIInChI=1S/C33H44FNO/c1-3-5-7-9-11-13-15-27-16-18-28(19-17-27)29-20-22-30(23-21-29)31-24-25-32(33(34)35-31)36-26-14-12-10-8-6-4-2/h16-25H,3-15,26H2,1-2H3
InChIKeyCXOXLPLBXLXIJZ-UHFFFAOYSA-N
XLogP10.20
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.72
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-fluoro-3-octoxy-6-[4-(4-octylphenyl)phenyl]pyridine?
The IUPAC name of 2-fluoro-3-octoxy-6-[4-(4-octylphenyl)phenyl]pyridine (CID 19046955) is 2-fluoro-3-octoxy-6-[4-(4-octylphenyl)phenyl]pyridine.
What is the SMILES notation for 2-fluoro-3-octoxy-6-[4-(4-octylphenyl)phenyl]pyridine?
The canonical SMILES for 2-fluoro-3-octoxy-6-[4-(4-octylphenyl)phenyl]pyridine is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCCCC)cc3)cc2)nc1F.
What is the InChIKey of 2-fluoro-3-octoxy-6-[4-(4-octylphenyl)phenyl]pyridine?
The InChIKey is CXOXLPLBXLXIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FNO/c1-3-5-7-9-11-13-15-27-16-18-28(19-17-27)29-20-22-30(23-21-29)31-24-25-32(33(34)35-31)36-26-14-12-10-8-6-4-2/h16-25H,3-15,26H2,1-2H3.
What are the key properties of 2-fluoro-3-octoxy-6-[4-(4-octylphenyl)phenyl]pyridine?
2-fluoro-3-octoxy-6-[4-(4-octylphenyl)phenyl]pyridine has a molecular weight of 489.72 g/mol, XLogP of 10.20, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-octoxy-6-[4-(4-octylphenyl)phenyl]pyridine is sourced from PubChem (CID 19046955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).