[4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylbutanoate

C29H33F3N2O3 — CID 139648047

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

[4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylbutanoate (PubChem CID 139648047) has the molecular formula C29H33F3N2O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is [4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylbutanoate.

Molecular Properties

• Compound Name: [4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylbutanoate
• PubChem CID: 139648047
• Molecular Formula: C29H33F3N2O3
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.24
• IUPAC Name: [4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylbutanoate
• SMILES: CCCCC(Oc1ccccc1-c1ncc(-c2ccc(OC(=O)C(C)(F)CC)cc2)cn1)C(F)C(C)F
• InChI: InChI=1S/C29H33F3N2O3/c1-5-7-11-25(26(31)19(3)30)37-24-12-9-8-10-23(24)27-33-17-21(18-34-27)20-13-15-22(16-14-20)36-28(35)29(4,32)6-2/h8-10,12-19,25-26H,5-7,11H2,1-4H3
• InChIKey: KPNPTXNTAHLTQJ-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 61.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylbutanoate (CID 139648047) is [4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylbutanoate.

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

The canonical SMILES for [4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylbutanoate is CCCCC(Oc1ccccc1-c1ncc(-c2ccc(OC(=O)C(C)(F)CC)cc2)cn1)C(F)C(C)F.

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

The InChIKey is KPNPTXNTAHLTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O3/c1-5-7-11-25(26(31)19(3)30)37-24-12-9-8-10-23(24)27-33-17-21(18-34-27)20-13-15-22(16-14-20)36-28(35)29(4,32)6-2/h8-10,12-19,25-26H,5-7,11H2,1-4H3.

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

[4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylbutanoate has a molecular weight of 514.59 g/mol, XLogP of 7.49, 12 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-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 139648047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).