4-fluorophenol;6-(4-fluorophenoxy)pyridine-2-carboxylic acid;methyl 6-bromopyridine-2-carboxylate

C25H19BrF2N2O6 — CID 160520236

IUPAC4-fluorophenol;6-(4-fluorophenoxy)pyridine-2-carboxylic acid;methyl 6-bromopyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Br)n1.O=C(O)c1cccc(Oc2ccc(F)cc2)n1.Oc1ccc(F)cc1
InChIInChI=1S/C12H8FNO3.C7H6BrNO2.C6H5FO/c13-8-4-6-9(7-5-8)17-11-3-1-2-10(14-11)12(15)16;1-11-7(10)5-3-2-4-6(8)9-5;7-5-1-3-6(8)4-2-5/h1-7H,(H,15,16);2-4H,1H3;1-4,8H
InChIKeyQUEFNBAHMHJIDO-UHFFFAOYSA-N
MW561.34 g/mol
LogP5.87
Rot. Bonds4

About 4-fluorophenol;6-(4-fluorophenoxy)pyridine-2-carboxylic acid;methyl 6-bromopyridine-2-carboxylate

4-fluorophenol;6-(4-fluorophenoxy)pyridine-2-carboxylic acid;methyl 6-bromopyridine-2-carboxylate (PubChem CID 160520236) has the molecular formula C25H19BrF2N2O6 and a molecular weight of 561.34 g/mol. Its IUPAC name is 4-fluorophenol;6-(4-fluorophenoxy)pyridine-2-carboxylic acid;methyl 6-bromopyridine-2-carboxylate.

Molecular Properties

Compound Name4-fluorophenol;6-(4-fluorophenoxy)pyridine-2-carboxylic acid;methyl 6-bromopyridine-2-carboxylate
PubChem CID160520236
Molecular FormulaC25H19BrF2N2O6
Molecular Weight561.34 g/mol
Exact Mass560.04
IUPAC Name4-fluorophenol;6-(4-fluorophenoxy)pyridine-2-carboxylic acid;methyl 6-bromopyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Br)n1.O=C(O)c1cccc(Oc2ccc(F)cc2)n1.Oc1ccc(F)cc1
InChIInChI=1S/C12H8FNO3.C7H6BrNO2.C6H5FO/c13-8-4-6-9(7-5-8)17-11-3-1-2-10(14-11)12(15)16;1-11-7(10)5-3-2-4-6(8)9-5;7-5-1-3-6(8)4-2-5/h1-7H,(H,15,16);2-4H,1H3;1-4,8H
InChIKeyQUEFNBAHMHJIDO-UHFFFAOYSA-N
XLogP5.87
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.34
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluorophenol;6-(4-fluorophenoxy)pyridine-2-carboxylic acid;methyl 6-bromopyridine-2-carboxylate?
The IUPAC name of 4-fluorophenol;6-(4-fluorophenoxy)pyridine-2-carboxylic acid;methyl 6-bromopyridine-2-carboxylate (CID 160520236) is 4-fluorophenol;6-(4-fluorophenoxy)pyridine-2-carboxylic acid;methyl 6-bromopyridine-2-carboxylate.
What is the SMILES notation for 4-fluorophenol;6-(4-fluorophenoxy)pyridine-2-carboxylic acid;methyl 6-bromopyridine-2-carboxylate?
The canonical SMILES for 4-fluorophenol;6-(4-fluorophenoxy)pyridine-2-carboxylic acid;methyl 6-bromopyridine-2-carboxylate is COC(=O)c1cccc(Br)n1.O=C(O)c1cccc(Oc2ccc(F)cc2)n1.Oc1ccc(F)cc1.
What is the InChIKey of 4-fluorophenol;6-(4-fluorophenoxy)pyridine-2-carboxylic acid;methyl 6-bromopyridine-2-carboxylate?
The InChIKey is QUEFNBAHMHJIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO3.C7H6BrNO2.C6H5FO/c13-8-4-6-9(7-5-8)17-11-3-1-2-10(14-11)12(15)16;1-11-7(10)5-3-2-4-6(8)9-5;7-5-1-3-6(8)4-2-5/h1-7H,(H,15,16);2-4H,1H3;1-4,8H.
What are the key properties of 4-fluorophenol;6-(4-fluorophenoxy)pyridine-2-carboxylic acid;methyl 6-bromopyridine-2-carboxylate?
4-fluorophenol;6-(4-fluorophenoxy)pyridine-2-carboxylic acid;methyl 6-bromopyridine-2-carboxylate has a molecular weight of 561.34 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorophenol;6-(4-fluorophenoxy)pyridine-2-carboxylic acid;methyl 6-bromopyridine-2-carboxylate is sourced from PubChem (CID 160520236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).