methyl 2-[(2,6-dibromo-4-pyridinyl)oxy]-4-fluorobenzoate

C13H8Br2FNO3 — CID 86642878

IUPACmethyl 2-[(2,6-dibromo-4-pyridinyl)oxy]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1cc(Br)nc(Br)c1
InChIInChI=1S/C13H8Br2FNO3/c1-19-13(18)9-3-2-7(16)4-10(9)20-8-5-11(14)17-12(15)6-8/h2-6H,1H3
InChIKeyCGPPUBIHOTUULK-UHFFFAOYSA-N
MW405.02 g/mol
LogP4.32
Rot. Bonds3

About methyl 2-[(2,6-dibromo-4-pyridinyl)oxy]-4-fluorobenzoate

methyl 2-[(2,6-dibromo-4-pyridinyl)oxy]-4-fluorobenzoate (PubChem CID 86642878) has the molecular formula C13H8Br2FNO3 and a molecular weight of 405.02 g/mol. Its IUPAC name is methyl 2-[(2,6-dibromo-4-pyridinyl)oxy]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(2,6-dibromo-4-pyridinyl)oxy]-4-fluorobenzoate
PubChem CID86642878
Molecular FormulaC13H8Br2FNO3
Molecular Weight405.02 g/mol
Exact Mass402.89
IUPAC Namemethyl 2-[(2,6-dibromo-4-pyridinyl)oxy]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1cc(Br)nc(Br)c1
InChIInChI=1S/C13H8Br2FNO3/c1-19-13(18)9-3-2-7(16)4-10(9)20-8-5-11(14)17-12(15)6-8/h2-6H,1H3
InChIKeyCGPPUBIHOTUULK-UHFFFAOYSA-N
XLogP4.32
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.02
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[(6-methylpyridin-2-yl)methoxy]benzoate
CID 658483
2-Bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylic acid
CID 123300844
Methyl 2-(pyridin-4-yloxy)benzoate
CID 46114362
(2,6-Dimethyl-4-pyridinyl) benzoate
CID 3434266
(2Z)-2-[(6-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one
CID 138675404
Ethyl 2-[(2,3,5,6-tetrafluoropyridin-4-yl)oxy]benzoate
CID 4520750
Methyl 2-[(2,3,5,6-tetrafluoropyridin-4-yl)oxy]benzoate
CID 4520753
Phenyl 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylate
CID 51350564
Methyl 2-(5-bromopyridin-3-yloxy)-4-fluorobenzoate
CID 67227657
Methyl 2-[(2-amino-5-bromo-4-pyridinyl)oxy]-4-fluorobenzoate
CID 67227997
5-Bromo-2-(6-fluoropyridin-2-yloxy)benzoic acid
CID 67383164
5-bromo-N,N-diethyl-2-(6-fluoropyridin-2-yloxy)benzamide
CID 67383222

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-dibromo-4-pyridinyl)oxy]-4-fluorobenzoate?
The IUPAC name of methyl 2-[(2,6-dibromo-4-pyridinyl)oxy]-4-fluorobenzoate (CID 86642878) is methyl 2-[(2,6-dibromo-4-pyridinyl)oxy]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[(2,6-dibromo-4-pyridinyl)oxy]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[(2,6-dibromo-4-pyridinyl)oxy]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1Oc1cc(Br)nc(Br)c1.
What is the InChIKey of methyl 2-[(2,6-dibromo-4-pyridinyl)oxy]-4-fluorobenzoate?
The InChIKey is CGPPUBIHOTUULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2FNO3/c1-19-13(18)9-3-2-7(16)4-10(9)20-8-5-11(14)17-12(15)6-8/h2-6H,1H3.
What are the key properties of methyl 2-[(2,6-dibromo-4-pyridinyl)oxy]-4-fluorobenzoate?
methyl 2-[(2,6-dibromo-4-pyridinyl)oxy]-4-fluorobenzoate has a molecular weight of 405.02 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-dibromo-4-pyridinyl)oxy]-4-fluorobenzoate is sourced from PubChem (CID 86642878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).