4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile

C31H32FN3O — CID 139874624

About 4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile

4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139874624) has the molecular formula C31H32FN3O and a molecular weight of 481.62 g/mol. Its IUPAC name is 4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
• PubChem CID: 139874624
• Molecular Formula: C31H32FN3O
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.25
• IUPAC Name: 4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
• SMILES: CCCCCCOc1cnc(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)nc1
• InChI: InChI=1S/C31H32FN3O/c1-2-3-4-5-18-36-28-21-34-30(35-22-28)17-12-24-11-16-29-27(19-24)15-14-26(31(29)32)13-10-23-6-8-25(20-33)9-7-23/h6-9,11,14-16,19,21-22H,2-5,10,12-13,17-18H2,1H3
• InChIKey: BZSXGFWMZNMIAH-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 58.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The IUPAC name of 4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (CID 139874624) is 4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.

What is the SMILES notation for 4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The canonical SMILES for 4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is CCCCCCOc1cnc(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)nc1.

What is the InChIKey of 4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The InChIKey is BZSXGFWMZNMIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O/c1-2-3-4-5-18-36-28-21-34-30(35-22-28)17-12-24-11-16-29-27(19-24)15-14-26(31(29)32)13-10-23-6-8-25(20-33)9-7-23/h6-9,11,14-16,19,21-22H,2-5,10,12-13,17-18H2,1H3.

What are the key properties of 4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 481.62 g/mol, XLogP of 7.17, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139874624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).