4-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]oxy]-5-ethoxy-5-oxopentanoic acid

C26H21F3N2O7 — CID 21198321

About 4-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]oxy]-5-ethoxy-5-oxopentanoic acid

4-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]oxy]-5-ethoxy-5-oxopentanoic acid (PubChem CID 21198321) has the molecular formula C26H21F3N2O7 and a molecular weight of 530.46 g/mol. Its IUPAC name is 4-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]oxy]-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]oxy]-5-ethoxy-5-oxopentanoic acid
• PubChem CID: 21198321
• Molecular Formula: C26H21F3N2O7
• Molecular Weight: 530.46 g/mol
• Exact Mass: 530.13
• IUPAC Name: 4-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]oxy]-5-ethoxy-5-oxopentanoic acid
• SMILES: CCOC(=O)C(CCC(=O)O)Oc1c(F)c(F)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1F
• InChI: InChI=1S/C26H21F3N2O7/c1-2-35-26(34)18(10-11-20(32)33)37-23-21(27)24(29)31-25(22(23)28)38-19-12-16(13-30)8-9-17(19)36-14-15-6-4-3-5-7-15/h3-9,12,18H,2,10-11,14H2,1H3,(H,32,33)
• InChIKey: KCEAYRUUNPAONZ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 127.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.46
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]oxy]-5-ethoxy-5-oxopentanoic acid?

The IUPAC name of 4-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]oxy]-5-ethoxy-5-oxopentanoic acid (CID 21198321) is 4-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]oxy]-5-ethoxy-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]oxy]-5-ethoxy-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]oxy]-5-ethoxy-5-oxopentanoic acid is CCOC(=O)C(CCC(=O)O)Oc1c(F)c(F)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1F.

What is the InChIKey of 4-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]oxy]-5-ethoxy-5-oxopentanoic acid?

The InChIKey is KCEAYRUUNPAONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O7/c1-2-35-26(34)18(10-11-20(32)33)37-23-21(27)24(29)31-25(22(23)28)38-19-12-16(13-30)8-9-17(19)36-14-15-6-4-3-5-7-15/h3-9,12,18H,2,10-11,14H2,1H3,(H,32,33).

What are the key properties of 4-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]oxy]-5-ethoxy-5-oxopentanoic acid?

4-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]oxy]-5-ethoxy-5-oxopentanoic acid has a molecular weight of 530.46 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]oxy]-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 21198321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).