3-fluoro-2-octoxy-5-(4-octoxyphenyl)pyridine

C27H40FNO2 — CID 19387539

IUPAC3-fluoro-2-octoxy-5-(4-octoxyphenyl)pyridine
SMILESCCCCCCCCOc1ccc(-c2cnc(OCCCCCCCC)c(F)c2)cc1
InChIInChI=1S/C27H40FNO2/c1-3-5-7-9-11-13-19-30-25-17-15-23(16-18-25)24-21-26(28)27(29-22-24)31-20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyKHKWKTWCCLOWJW-UHFFFAOYSA-N
MW429.62 g/mol
LogP8.37
Rot. Bonds17

About 3-fluoro-2-octoxy-5-(4-octoxyphenyl)pyridine

3-fluoro-2-octoxy-5-(4-octoxyphenyl)pyridine (PubChem CID 19387539) has the molecular formula C27H40FNO2 and a molecular weight of 429.62 g/mol. Its IUPAC name is 3-fluoro-2-octoxy-5-(4-octoxyphenyl)pyridine.

Molecular Properties

Compound Name3-fluoro-2-octoxy-5-(4-octoxyphenyl)pyridine
PubChem CID19387539
Molecular FormulaC27H40FNO2
Molecular Weight429.62 g/mol
Exact Mass429.30
IUPAC Name3-fluoro-2-octoxy-5-(4-octoxyphenyl)pyridine
SMILESCCCCCCCCOc1ccc(-c2cnc(OCCCCCCCC)c(F)c2)cc1
InChIInChI=1S/C27H40FNO2/c1-3-5-7-9-11-13-19-30-25-17-15-23(16-18-25)24-21-26(28)27(29-22-24)31-20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyKHKWKTWCCLOWJW-UHFFFAOYSA-N
XLogP8.37
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.62
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-octoxy-5-(4-octoxyphenyl)pyridine?
The IUPAC name of 3-fluoro-2-octoxy-5-(4-octoxyphenyl)pyridine (CID 19387539) is 3-fluoro-2-octoxy-5-(4-octoxyphenyl)pyridine.
What is the SMILES notation for 3-fluoro-2-octoxy-5-(4-octoxyphenyl)pyridine?
The canonical SMILES for 3-fluoro-2-octoxy-5-(4-octoxyphenyl)pyridine is CCCCCCCCOc1ccc(-c2cnc(OCCCCCCCC)c(F)c2)cc1.
What is the InChIKey of 3-fluoro-2-octoxy-5-(4-octoxyphenyl)pyridine?
The InChIKey is KHKWKTWCCLOWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FNO2/c1-3-5-7-9-11-13-19-30-25-17-15-23(16-18-25)24-21-26(28)27(29-22-24)31-20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3.
What are the key properties of 3-fluoro-2-octoxy-5-(4-octoxyphenyl)pyridine?
3-fluoro-2-octoxy-5-(4-octoxyphenyl)pyridine has a molecular weight of 429.62 g/mol, XLogP of 8.37, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-octoxy-5-(4-octoxyphenyl)pyridine is sourced from PubChem (CID 19387539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).