[4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyloctanoate

C35H45F3N2O3 — CID 139648073

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

[4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyloctanoate (PubChem CID 139648073) has the molecular formula C35H45F3N2O3 and a molecular weight of 598.75 g/mol. Its IUPAC name is [4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyloctanoate.

Molecular Properties

• Compound Name: [4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyloctanoate
• PubChem CID: 139648073
• Molecular Formula: C35H45F3N2O3
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.34
• IUPAC Name: [4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyloctanoate
• SMILES: CCCCCCC(Oc1ccccc1-c1ncc(-c2ccc(OC(=O)C(C)(F)CCCCCC)cc2)cn1)C(F)C(C)F
• InChI: InChI=1S/C35H45F3N2O3/c1-5-7-9-11-17-31(32(37)25(3)36)43-30-16-13-12-15-29(30)33-39-23-27(24-40-33)26-18-20-28(21-19-26)42-34(41)35(4,38)22-14-10-8-6-2/h12-13,15-16,18-21,23-25,31-32H,5-11,14,17,22H2,1-4H3
• InChIKey: RQNGUEOEBGAOPU-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 61.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	9.83
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-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyloctanoate?

The IUPAC name of [4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyloctanoate (CID 139648073) is [4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyloctanoate.

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

The canonical SMILES for [4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyloctanoate is CCCCCCC(Oc1ccccc1-c1ncc(-c2ccc(OC(=O)C(C)(F)CCCCCC)cc2)cn1)C(F)C(C)F.

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

The InChIKey is RQNGUEOEBGAOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F3N2O3/c1-5-7-9-11-17-31(32(37)25(3)36)43-30-16-13-12-15-29(30)33-39-23-27(24-40-33)26-18-20-28(21-19-26)42-34(41)35(4,38)22-14-10-8-6-2/h12-13,15-16,18-21,23-25,31-32H,5-11,14,17,22H2,1-4H3.

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

[4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyloctanoate has a molecular weight of 598.75 g/mol, XLogP of 9.83, 18 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-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyloctanoate is sourced from PubChem (CID 139648073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).