4-fluorophenol;methyl 5-bromo-2-chloropyridine-3-carboxylate;methyl 5-bromo-2-(4-fluorophenoxy)pyridine-3-carboxylate

C26H19Br2ClF2N2O6 — CID 158773014

IUPAC4-fluorophenol;methyl 5-bromo-2-chloropyridine-3-carboxylate;methyl 5-bromo-2-(4-fluorophenoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1Cl.COC(=O)c1cc(Br)cnc1Oc1ccc(F)cc1.Oc1ccc(F)cc1
InChIInChI=1S/C13H9BrFNO3.C7H5BrClNO2.C6H5FO/c1-18-13(17)11-6-8(14)7-16-12(11)19-10-4-2-9(15)3-5-10;1-12-7(11)5-2-4(8)3-10-6(5)9;7-5-1-3-6(8)4-2-5/h2-7H,1H3;2-3H,1H3;1-4,8H
InChIKeyIQCPZGUNFAAZHI-UHFFFAOYSA-N
MW688.70 g/mol
LogP7.38
Rot. Bonds4

About 4-fluorophenol;methyl 5-bromo-2-chloropyridine-3-carboxylate;methyl 5-bromo-2-(4-fluorophenoxy)pyridine-3-carboxylate

4-fluorophenol;methyl 5-bromo-2-chloropyridine-3-carboxylate;methyl 5-bromo-2-(4-fluorophenoxy)pyridine-3-carboxylate (PubChem CID 158773014) has the molecular formula C26H19Br2ClF2N2O6 and a molecular weight of 688.70 g/mol. Its IUPAC name is 4-fluorophenol;methyl 5-bromo-2-chloropyridine-3-carboxylate;methyl 5-bromo-2-(4-fluorophenoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Name4-fluorophenol;methyl 5-bromo-2-chloropyridine-3-carboxylate;methyl 5-bromo-2-(4-fluorophenoxy)pyridine-3-carboxylate
PubChem CID158773014
Molecular FormulaC26H19Br2ClF2N2O6
Molecular Weight688.70 g/mol
Exact Mass685.93
IUPAC Name4-fluorophenol;methyl 5-bromo-2-chloropyridine-3-carboxylate;methyl 5-bromo-2-(4-fluorophenoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1Cl.COC(=O)c1cc(Br)cnc1Oc1ccc(F)cc1.Oc1ccc(F)cc1
InChIInChI=1S/C13H9BrFNO3.C7H5BrClNO2.C6H5FO/c1-18-13(17)11-6-8(14)7-16-12(11)19-10-4-2-9(15)3-5-10;1-12-7(11)5-2-4(8)3-10-6(5)9;7-5-1-3-6(8)4-2-5/h2-7H,1H3;2-3H,1H3;1-4,8H
InChIKeyIQCPZGUNFAAZHI-UHFFFAOYSA-N
XLogP7.38
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.70
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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;methyl 5-bromo-2-chloropyridine-3-carboxylate;methyl 5-bromo-2-(4-fluorophenoxy)pyridine-3-carboxylate?
The IUPAC name of 4-fluorophenol;methyl 5-bromo-2-chloropyridine-3-carboxylate;methyl 5-bromo-2-(4-fluorophenoxy)pyridine-3-carboxylate (CID 158773014) is 4-fluorophenol;methyl 5-bromo-2-chloropyridine-3-carboxylate;methyl 5-bromo-2-(4-fluorophenoxy)pyridine-3-carboxylate.
What is the SMILES notation for 4-fluorophenol;methyl 5-bromo-2-chloropyridine-3-carboxylate;methyl 5-bromo-2-(4-fluorophenoxy)pyridine-3-carboxylate?
The canonical SMILES for 4-fluorophenol;methyl 5-bromo-2-chloropyridine-3-carboxylate;methyl 5-bromo-2-(4-fluorophenoxy)pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1Cl.COC(=O)c1cc(Br)cnc1Oc1ccc(F)cc1.Oc1ccc(F)cc1.
What is the InChIKey of 4-fluorophenol;methyl 5-bromo-2-chloropyridine-3-carboxylate;methyl 5-bromo-2-(4-fluorophenoxy)pyridine-3-carboxylate?
The InChIKey is IQCPZGUNFAAZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO3.C7H5BrClNO2.C6H5FO/c1-18-13(17)11-6-8(14)7-16-12(11)19-10-4-2-9(15)3-5-10;1-12-7(11)5-2-4(8)3-10-6(5)9;7-5-1-3-6(8)4-2-5/h2-7H,1H3;2-3H,1H3;1-4,8H.
What are the key properties of 4-fluorophenol;methyl 5-bromo-2-chloropyridine-3-carboxylate;methyl 5-bromo-2-(4-fluorophenoxy)pyridine-3-carboxylate?
4-fluorophenol;methyl 5-bromo-2-chloropyridine-3-carboxylate;methyl 5-bromo-2-(4-fluorophenoxy)pyridine-3-carboxylate has a molecular weight of 688.70 g/mol, XLogP of 7.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorophenol;methyl 5-bromo-2-chloropyridine-3-carboxylate;methyl 5-bromo-2-(4-fluorophenoxy)pyridine-3-carboxylate is sourced from PubChem (CID 158773014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).