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

C31H40FNO — CID 19046980

IUPAC2-fluoro-3-hexoxy-6-[4-(4-octylphenyl)phenyl]pyridine
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCCC)c(F)n3)cc2)cc1
InChIInChI=1S/C31H40FNO/c1-3-5-7-9-10-11-13-25-14-16-26(17-15-25)27-18-20-28(21-19-27)29-22-23-30(31(32)33-29)34-24-12-8-6-4-2/h14-23H,3-13,24H2,1-2H3
InChIKeyRMXZAICHBVXVCS-UHFFFAOYSA-N
MW461.67 g/mol
LogP9.42
Rot. Bonds15

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

2-fluoro-3-hexoxy-6-[4-(4-octylphenyl)phenyl]pyridine (PubChem CID 19046980) has the molecular formula C31H40FNO and a molecular weight of 461.67 g/mol. Its IUPAC name is 2-fluoro-3-hexoxy-6-[4-(4-octylphenyl)phenyl]pyridine.

Molecular Properties

Compound Name2-fluoro-3-hexoxy-6-[4-(4-octylphenyl)phenyl]pyridine
PubChem CID19046980
Molecular FormulaC31H40FNO
Molecular Weight461.67 g/mol
Exact Mass461.31
IUPAC Name2-fluoro-3-hexoxy-6-[4-(4-octylphenyl)phenyl]pyridine
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCCC)c(F)n3)cc2)cc1
InChIInChI=1S/C31H40FNO/c1-3-5-7-9-10-11-13-25-14-16-26(17-15-25)27-18-20-28(21-19-27)29-22-23-30(31(32)33-29)34-24-12-8-6-4-2/h14-23H,3-13,24H2,1-2H3
InChIKeyRMXZAICHBVXVCS-UHFFFAOYSA-N
XLogP9.42
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 59.42
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-hexoxy-6-[4-(4-octylphenyl)phenyl]pyridine?
The IUPAC name of 2-fluoro-3-hexoxy-6-[4-(4-octylphenyl)phenyl]pyridine (CID 19046980) is 2-fluoro-3-hexoxy-6-[4-(4-octylphenyl)phenyl]pyridine.
What is the SMILES notation for 2-fluoro-3-hexoxy-6-[4-(4-octylphenyl)phenyl]pyridine?
The canonical SMILES for 2-fluoro-3-hexoxy-6-[4-(4-octylphenyl)phenyl]pyridine is CCCCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCCC)c(F)n3)cc2)cc1.
What is the InChIKey of 2-fluoro-3-hexoxy-6-[4-(4-octylphenyl)phenyl]pyridine?
The InChIKey is RMXZAICHBVXVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FNO/c1-3-5-7-9-10-11-13-25-14-16-26(17-15-25)27-18-20-28(21-19-27)29-22-23-30(31(32)33-29)34-24-12-8-6-4-2/h14-23H,3-13,24H2,1-2H3.
What are the key properties of 2-fluoro-3-hexoxy-6-[4-(4-octylphenyl)phenyl]pyridine?
2-fluoro-3-hexoxy-6-[4-(4-octylphenyl)phenyl]pyridine has a molecular weight of 461.67 g/mol, XLogP of 9.42, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-hexoxy-6-[4-(4-octylphenyl)phenyl]pyridine is sourced from PubChem (CID 19046980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).