[4-[2-[2-(2,3-difluorononan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate

C36H47F3N2O3 — CID 139648081

About [4-[2-[2-(2,3-difluorononan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate

[4-[2-[2-(2,3-difluorononan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate (PubChem CID 139648081) has the molecular formula C36H47F3N2O3 and a molecular weight of 612.78 g/mol. Its IUPAC name is [4-[2-[2-(2,3-difluorononan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate.

Molecular Properties

• Compound Name: [4-[2-[2-(2,3-difluorononan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate
• PubChem CID: 139648081
• Molecular Formula: C36H47F3N2O3
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.35
• IUPAC Name: [4-[2-[2-(2,3-difluorononan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate
• SMILES: CCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccccc3OC(CCCCC)C(F)C(C)F)nc2)cc1
• InChI: InChI=1S/C36H47F3N2O3/c1-5-7-9-10-11-15-23-36(4,39)35(42)43-29-21-19-27(20-22-29)28-24-40-34(41-25-28)30-16-13-14-17-31(30)44-32(18-12-8-6-2)33(38)26(3)37/h13-14,16-17,19-22,24-26,32-33H,5-12,15,18,23H2,1-4H3
• InChIKey: DSKPDGPAZHOCTJ-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 61.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(2,3-difluorononan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate?

The IUPAC name of [4-[2-[2-(2,3-difluorononan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate (CID 139648081) is [4-[2-[2-(2,3-difluorononan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate.

What is the SMILES notation for [4-[2-[2-(2,3-difluorononan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate?

The canonical SMILES for [4-[2-[2-(2,3-difluorononan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate is CCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccccc3OC(CCCCC)C(F)C(C)F)nc2)cc1.

What is the InChIKey of [4-[2-[2-(2,3-difluorononan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate?

The InChIKey is DSKPDGPAZHOCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F3N2O3/c1-5-7-9-10-11-15-23-36(4,39)35(42)43-29-21-19-27(20-22-29)28-24-40-34(41-25-28)30-16-13-14-17-31(30)44-32(18-12-8-6-2)33(38)26(3)37/h13-14,16-17,19-22,24-26,32-33H,5-12,15,18,23H2,1-4H3.

What are the key properties of [4-[2-[2-(2,3-difluorononan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate?

[4-[2-[2-(2,3-difluorononan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate has a molecular weight of 612.78 g/mol, XLogP of 10.22, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-(2,3-difluorononan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate is sourced from PubChem (CID 139648081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).