[4-[2-[2-(2,3-difluoroheptan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate

C31H37F3N2O3 — CID 139648074

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

[4-[2-[2-(2,3-difluoroheptan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate (PubChem CID 139648074) has the molecular formula C31H37F3N2O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is [4-[2-[2-(2,3-difluoroheptan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate.

Molecular Properties

• Compound Name: [4-[2-[2-(2,3-difluoroheptan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
• PubChem CID: 139648074
• Molecular Formula: C31H37F3N2O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.28
• IUPAC Name: [4-[2-[2-(2,3-difluoroheptan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
• SMILES: CCCCCC(C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccccc3OC(CCC)C(F)C(C)F)nc2)cc1
• InChI: InChI=1S/C31H37F3N2O3/c1-5-7-10-18-31(4,34)30(37)38-24-16-14-22(15-17-24)23-19-35-29(36-20-23)25-12-8-9-13-26(25)39-27(11-6-2)28(33)21(3)32/h8-9,12-17,19-21,27-28H,5-7,10-11,18H2,1-4H3
• InChIKey: XHFHFTVBWDAVDD-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 61.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	8.27
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-difluoroheptan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate?

The IUPAC name of [4-[2-[2-(2,3-difluoroheptan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate (CID 139648074) is [4-[2-[2-(2,3-difluoroheptan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate.

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

The canonical SMILES for [4-[2-[2-(2,3-difluoroheptan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate is CCCCCC(C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccccc3OC(CCC)C(F)C(C)F)nc2)cc1.

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

The InChIKey is XHFHFTVBWDAVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N2O3/c1-5-7-10-18-31(4,34)30(37)38-24-16-14-22(15-17-24)23-19-35-29(36-20-23)25-12-8-9-13-26(25)39-27(11-6-2)28(33)21(3)32/h8-9,12-17,19-21,27-28H,5-7,10-11,18H2,1-4H3.

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

[4-[2-[2-(2,3-difluoroheptan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate has a molecular weight of 542.64 g/mol, XLogP of 8.27, 14 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-difluoroheptan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate is sourced from PubChem (CID 139648074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).