4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline

C31H31FN4O4 — CID 122193709

About 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline

4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (PubChem CID 122193709) has the molecular formula C31H31FN4O4 and a molecular weight of 542.61 g/mol. Its IUPAC name is 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.

Molecular Properties

• Compound Name: 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
• PubChem CID: 122193709
• Molecular Formula: C31H31FN4O4
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.23
• IUPAC Name: 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
• SMILES: Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCOCCF)c4ccccc4n3)cc2)n1
• InChI: InChI=1S/C31H31FN4O4/c1-36-21-28(23-10-13-33-14-11-23)31(35-36)24-6-8-26(9-7-24)40-22-25-20-30(27-4-2-3-5-29(27)34-25)39-19-18-38-17-16-37-15-12-32/h2-11,13-14,20-21H,12,15-19,22H2,1H3
• InChIKey: VVUGGFBNYXDJON-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 80.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?

The IUPAC name of 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (CID 122193709) is 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.

What is the SMILES notation for 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?

The canonical SMILES for 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCOCCF)c4ccccc4n3)cc2)n1.

What is the InChIKey of 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?

The InChIKey is VVUGGFBNYXDJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O4/c1-36-21-28(23-10-13-33-14-11-23)31(35-36)24-6-8-26(9-7-24)40-22-25-20-30(27-4-2-3-5-29(27)34-25)39-19-18-38-17-16-37-15-12-32/h2-11,13-14,20-21H,12,15-19,22H2,1H3.

What are the key properties of 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?

4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline has a molecular weight of 542.61 g/mol, XLogP of 5.66, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 122193709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).