3-fluoro-5-octoxy-2-(6-octoxynaphthalen-2-yl)pyridine

C31H42FNO2 — CID 19387556

IUPAC3-fluoro-5-octoxy-2-(6-octoxynaphthalen-2-yl)pyridine
SMILESCCCCCCCCOc1cnc(-c2ccc3cc(OCCCCCCCC)ccc3c2)c(F)c1
InChIInChI=1S/C31H42FNO2/c1-3-5-7-9-11-13-19-34-28-18-17-25-21-27(16-15-26(25)22-28)31-30(32)23-29(24-33-31)35-20-14-12-10-8-6-4-2/h15-18,21-24H,3-14,19-20H2,1-2H3
InChIKeyASPSADJGMUUIDG-UHFFFAOYSA-N
MW479.68 g/mol
LogP9.52
Rot. Bonds17

About 3-fluoro-5-octoxy-2-(6-octoxynaphthalen-2-yl)pyridine

3-fluoro-5-octoxy-2-(6-octoxynaphthalen-2-yl)pyridine (PubChem CID 19387556) has the molecular formula C31H42FNO2 and a molecular weight of 479.68 g/mol. Its IUPAC name is 3-fluoro-5-octoxy-2-(6-octoxynaphthalen-2-yl)pyridine.

Molecular Properties

Compound Name3-fluoro-5-octoxy-2-(6-octoxynaphthalen-2-yl)pyridine
PubChem CID19387556
Molecular FormulaC31H42FNO2
Molecular Weight479.68 g/mol
Exact Mass479.32
IUPAC Name3-fluoro-5-octoxy-2-(6-octoxynaphthalen-2-yl)pyridine
SMILESCCCCCCCCOc1cnc(-c2ccc3cc(OCCCCCCCC)ccc3c2)c(F)c1
InChIInChI=1S/C31H42FNO2/c1-3-5-7-9-11-13-19-34-28-18-17-25-21-27(16-15-26(25)22-28)31-30(32)23-29(24-33-31)35-20-14-12-10-8-6-4-2/h15-18,21-24H,3-14,19-20H2,1-2H3
InChIKeyASPSADJGMUUIDG-UHFFFAOYSA-N
XLogP9.52
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.68
LogP ≤ 59.52
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-5-octoxy-2-(6-octoxynaphthalen-2-yl)pyridine?
The IUPAC name of 3-fluoro-5-octoxy-2-(6-octoxynaphthalen-2-yl)pyridine (CID 19387556) is 3-fluoro-5-octoxy-2-(6-octoxynaphthalen-2-yl)pyridine.
What is the SMILES notation for 3-fluoro-5-octoxy-2-(6-octoxynaphthalen-2-yl)pyridine?
The canonical SMILES for 3-fluoro-5-octoxy-2-(6-octoxynaphthalen-2-yl)pyridine is CCCCCCCCOc1cnc(-c2ccc3cc(OCCCCCCCC)ccc3c2)c(F)c1.
What is the InChIKey of 3-fluoro-5-octoxy-2-(6-octoxynaphthalen-2-yl)pyridine?
The InChIKey is ASPSADJGMUUIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FNO2/c1-3-5-7-9-11-13-19-34-28-18-17-25-21-27(16-15-26(25)22-28)31-30(32)23-29(24-33-31)35-20-14-12-10-8-6-4-2/h15-18,21-24H,3-14,19-20H2,1-2H3.
What are the key properties of 3-fluoro-5-octoxy-2-(6-octoxynaphthalen-2-yl)pyridine?
3-fluoro-5-octoxy-2-(6-octoxynaphthalen-2-yl)pyridine has a molecular weight of 479.68 g/mol, XLogP of 9.52, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-octoxy-2-(6-octoxynaphthalen-2-yl)pyridine is sourced from PubChem (CID 19387556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).