2-fluoro-6-(4-octoxyphenyl)-3-(5-octyl-1,3-dioxan-2-yl)pyridine

C31H46FNO3 — CID 19046971

IUPAC2-fluoro-6-(4-octoxyphenyl)-3-(5-octyl-1,3-dioxan-2-yl)pyridine
SMILESCCCCCCCCOc1ccc(-c2ccc(C3OCC(CCCCCCCC)CO3)c(F)n2)cc1
InChIInChI=1S/C31H46FNO3/c1-3-5-7-9-11-13-15-25-23-35-31(36-24-25)28-20-21-29(33-30(28)32)26-16-18-27(19-17-26)34-22-14-12-10-8-6-4-2/h16-21,25,31H,3-15,22-24H2,1-2H3
InChIKeyYRRIMFZMIHJVFZ-UHFFFAOYSA-N
MW499.71 g/mol
LogP9.04
Rot. Bonds17

About 2-fluoro-6-(4-octoxyphenyl)-3-(5-octyl-1,3-dioxan-2-yl)pyridine

2-fluoro-6-(4-octoxyphenyl)-3-(5-octyl-1,3-dioxan-2-yl)pyridine (PubChem CID 19046971) has the molecular formula C31H46FNO3 and a molecular weight of 499.71 g/mol. Its IUPAC name is 2-fluoro-6-(4-octoxyphenyl)-3-(5-octyl-1,3-dioxan-2-yl)pyridine.

Molecular Properties

Compound Name2-fluoro-6-(4-octoxyphenyl)-3-(5-octyl-1,3-dioxan-2-yl)pyridine
PubChem CID19046971
Molecular FormulaC31H46FNO3
Molecular Weight499.71 g/mol
Exact Mass499.35
IUPAC Name2-fluoro-6-(4-octoxyphenyl)-3-(5-octyl-1,3-dioxan-2-yl)pyridine
SMILESCCCCCCCCOc1ccc(-c2ccc(C3OCC(CCCCCCCC)CO3)c(F)n2)cc1
InChIInChI=1S/C31H46FNO3/c1-3-5-7-9-11-13-15-25-23-35-31(36-24-25)28-20-21-29(33-30(28)32)26-16-18-27(19-17-26)34-22-14-12-10-8-6-4-2/h16-21,25,31H,3-15,22-24H2,1-2H3
InChIKeyYRRIMFZMIHJVFZ-UHFFFAOYSA-N
XLogP9.04
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.71
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-6-(4-octoxyphenyl)-3-(5-octyl-1,3-dioxan-2-yl)pyridine?
The IUPAC name of 2-fluoro-6-(4-octoxyphenyl)-3-(5-octyl-1,3-dioxan-2-yl)pyridine (CID 19046971) is 2-fluoro-6-(4-octoxyphenyl)-3-(5-octyl-1,3-dioxan-2-yl)pyridine.
What is the SMILES notation for 2-fluoro-6-(4-octoxyphenyl)-3-(5-octyl-1,3-dioxan-2-yl)pyridine?
The canonical SMILES for 2-fluoro-6-(4-octoxyphenyl)-3-(5-octyl-1,3-dioxan-2-yl)pyridine is CCCCCCCCOc1ccc(-c2ccc(C3OCC(CCCCCCCC)CO3)c(F)n2)cc1.
What is the InChIKey of 2-fluoro-6-(4-octoxyphenyl)-3-(5-octyl-1,3-dioxan-2-yl)pyridine?
The InChIKey is YRRIMFZMIHJVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46FNO3/c1-3-5-7-9-11-13-15-25-23-35-31(36-24-25)28-20-21-29(33-30(28)32)26-16-18-27(19-17-26)34-22-14-12-10-8-6-4-2/h16-21,25,31H,3-15,22-24H2,1-2H3.
What are the key properties of 2-fluoro-6-(4-octoxyphenyl)-3-(5-octyl-1,3-dioxan-2-yl)pyridine?
2-fluoro-6-(4-octoxyphenyl)-3-(5-octyl-1,3-dioxan-2-yl)pyridine has a molecular weight of 499.71 g/mol, XLogP of 9.04, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(4-octoxyphenyl)-3-(5-octyl-1,3-dioxan-2-yl)pyridine is sourced from PubChem (CID 19046971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).