4-[[4-(4-amino-3-hydroxyphenoxy)-3,5,6-trifluoro-2-pyridinyl]oxy]benzoic acid;(2-aminophenyl) hydrogen carbonate

C25H18F3N3O8 — CID 67567975

About 4-[[4-(4-amino-3-hydroxyphenoxy)-3,5,6-trifluoro-2-pyridinyl]oxy]benzoic acid;(2-aminophenyl) hydrogen carbonate

4-[[4-(4-amino-3-hydroxyphenoxy)-3,5,6-trifluoro-2-pyridinyl]oxy]benzoic acid;(2-aminophenyl) hydrogen carbonate (PubChem CID 67567975) has the molecular formula C25H18F3N3O8 and a molecular weight of 545.43 g/mol. Its IUPAC name is 4-[[4-(4-amino-3-hydroxyphenoxy)-3,5,6-trifluoro-2-pyridinyl]oxy]benzoic acid;(2-aminophenyl) hydrogen carbonate.

Molecular Properties

• Compound Name: 4-[[4-(4-amino-3-hydroxyphenoxy)-3,5,6-trifluoro-2-pyridinyl]oxy]benzoic acid;(2-aminophenyl) hydrogen carbonate
• PubChem CID: 67567975
• Molecular Formula: C25H18F3N3O8
• Molecular Weight: 545.43 g/mol
• Exact Mass: 545.10
• IUPAC Name: 4-[[4-(4-amino-3-hydroxyphenoxy)-3,5,6-trifluoro-2-pyridinyl]oxy]benzoic acid;(2-aminophenyl) hydrogen carbonate
• SMILES: Nc1ccc(Oc2c(F)c(F)nc(Oc3ccc(C(=O)O)cc3)c2F)cc1O.Nc1ccccc1OC(=O)O
• InChI: InChI=1S/C18H11F3N2O5.C7H7NO3/c19-13-15(27-10-5-6-11(22)12(24)7-10)14(20)17(23-16(13)21)28-9-3-1-8(2-4-9)18(25)26;8-5-3-1-2-4-6(5)11-7(9)10/h1-7,24H,22H2,(H,25,26);1-4H,8H2,(H,9,10)
• InChIKey: RZSOSJZVKZWXFC-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 187.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.43
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-amino-3-hydroxyphenoxy)-3,5,6-trifluoro-2-pyridinyl]oxy]benzoic acid;(2-aminophenyl) hydrogen carbonate?

The IUPAC name of 4-[[4-(4-amino-3-hydroxyphenoxy)-3,5,6-trifluoro-2-pyridinyl]oxy]benzoic acid;(2-aminophenyl) hydrogen carbonate (CID 67567975) is 4-[[4-(4-amino-3-hydroxyphenoxy)-3,5,6-trifluoro-2-pyridinyl]oxy]benzoic acid;(2-aminophenyl) hydrogen carbonate.

What is the SMILES notation for 4-[[4-(4-amino-3-hydroxyphenoxy)-3,5,6-trifluoro-2-pyridinyl]oxy]benzoic acid;(2-aminophenyl) hydrogen carbonate?

The canonical SMILES for 4-[[4-(4-amino-3-hydroxyphenoxy)-3,5,6-trifluoro-2-pyridinyl]oxy]benzoic acid;(2-aminophenyl) hydrogen carbonate is Nc1ccc(Oc2c(F)c(F)nc(Oc3ccc(C(=O)O)cc3)c2F)cc1O.Nc1ccccc1OC(=O)O.

What is the InChIKey of 4-[[4-(4-amino-3-hydroxyphenoxy)-3,5,6-trifluoro-2-pyridinyl]oxy]benzoic acid;(2-aminophenyl) hydrogen carbonate?

The InChIKey is RZSOSJZVKZWXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O5.C7H7NO3/c19-13-15(27-10-5-6-11(22)12(24)7-10)14(20)17(23-16(13)21)28-9-3-1-8(2-4-9)18(25)26;8-5-3-1-2-4-6(5)11-7(9)10/h1-7,24H,22H2,(H,25,26);1-4H,8H2,(H,9,10).

What are the key properties of 4-[[4-(4-amino-3-hydroxyphenoxy)-3,5,6-trifluoro-2-pyridinyl]oxy]benzoic acid;(2-aminophenyl) hydrogen carbonate?

4-[[4-(4-amino-3-hydroxyphenoxy)-3,5,6-trifluoro-2-pyridinyl]oxy]benzoic acid;(2-aminophenyl) hydrogen carbonate has a molecular weight of 545.43 g/mol, XLogP of 5.40, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-amino-3-hydroxyphenoxy)-3,5,6-trifluoro-2-pyridinyl]oxy]benzoic acid;(2-aminophenyl) hydrogen carbonate is sourced from PubChem (CID 67567975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).