2-[1-[5-decyl-2-[(6-fluoro-3-pyridinyl)oxy]phenyl]decyl]-5-(4-fluorophenoxy)pyridine

C42H54F2N2O2 — CID 123661582

About 2-[1-[5-decyl-2-[(6-fluoro-3-pyridinyl)oxy]phenyl]decyl]-5-(4-fluorophenoxy)pyridine

2-[1-[5-decyl-2-[(6-fluoro-3-pyridinyl)oxy]phenyl]decyl]-5-(4-fluorophenoxy)pyridine (PubChem CID 123661582) has the molecular formula C42H54F2N2O2 and a molecular weight of 656.90 g/mol. Its IUPAC name is 2-[1-[5-decyl-2-[(6-fluoro-3-pyridinyl)oxy]phenyl]decyl]-5-(4-fluorophenoxy)pyridine.

Molecular Properties

• Compound Name: 2-[1-[5-decyl-2-[(6-fluoro-3-pyridinyl)oxy]phenyl]decyl]-5-(4-fluorophenoxy)pyridine
• PubChem CID: 123661582
• Molecular Formula: C42H54F2N2O2
• Molecular Weight: 656.90 g/mol
• Exact Mass: 656.42
• IUPAC Name: 2-[1-[5-decyl-2-[(6-fluoro-3-pyridinyl)oxy]phenyl]decyl]-5-(4-fluorophenoxy)pyridine
• SMILES: CCCCCCCCCCc1ccc(Oc2ccc(F)nc2)c(C(CCCCCCCCC)c2ccc(Oc3ccc(F)cc3)cn2)c1
• InChI: InChI=1S/C42H54F2N2O2/c1-3-5-7-9-11-13-14-16-18-33-20-28-41(48-37-26-29-42(44)46-32-37)39(30-33)38(19-17-15-12-10-8-6-4-2)40-27-25-36(31-45-40)47-35-23-21-34(43)22-24-35/h20-32,38H,3-19H2,1-2H3
• InChIKey: IDLJUNPTEXJEHM-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.90
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-decyl-2-[(6-fluoro-3-pyridinyl)oxy]phenyl]decyl]-5-(4-fluorophenoxy)pyridine?

The IUPAC name of 2-[1-[5-decyl-2-[(6-fluoro-3-pyridinyl)oxy]phenyl]decyl]-5-(4-fluorophenoxy)pyridine (CID 123661582) is 2-[1-[5-decyl-2-[(6-fluoro-3-pyridinyl)oxy]phenyl]decyl]-5-(4-fluorophenoxy)pyridine.

What is the SMILES notation for 2-[1-[5-decyl-2-[(6-fluoro-3-pyridinyl)oxy]phenyl]decyl]-5-(4-fluorophenoxy)pyridine?

The canonical SMILES for 2-[1-[5-decyl-2-[(6-fluoro-3-pyridinyl)oxy]phenyl]decyl]-5-(4-fluorophenoxy)pyridine is CCCCCCCCCCc1ccc(Oc2ccc(F)nc2)c(C(CCCCCCCCC)c2ccc(Oc3ccc(F)cc3)cn2)c1.

What is the InChIKey of 2-[1-[5-decyl-2-[(6-fluoro-3-pyridinyl)oxy]phenyl]decyl]-5-(4-fluorophenoxy)pyridine?

The InChIKey is IDLJUNPTEXJEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54F2N2O2/c1-3-5-7-9-11-13-14-16-18-33-20-28-41(48-37-26-29-42(44)46-32-37)39(30-33)38(19-17-15-12-10-8-6-4-2)40-27-25-36(31-45-40)47-35-23-21-34(43)22-24-35/h20-32,38H,3-19H2,1-2H3.

What are the key properties of 2-[1-[5-decyl-2-[(6-fluoro-3-pyridinyl)oxy]phenyl]decyl]-5-(4-fluorophenoxy)pyridine?

2-[1-[5-decyl-2-[(6-fluoro-3-pyridinyl)oxy]phenyl]decyl]-5-(4-fluorophenoxy)pyridine has a molecular weight of 656.90 g/mol, XLogP of 13.30, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-decyl-2-[(6-fluoro-3-pyridinyl)oxy]phenyl]decyl]-5-(4-fluorophenoxy)pyridine is sourced from PubChem (CID 123661582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).