methyl 2-[(5-bromo-3-pyridinyl)oxy]-4-fluorobenzoate

C13H9BrFNO3 — CID 67227657

IUPACmethyl 2-[(5-bromo-3-pyridinyl)oxy]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1cncc(Br)c1
InChIInChI=1S/C13H9BrFNO3/c1-18-13(17)11-3-2-9(15)5-12(11)19-10-4-8(14)6-16-7-10/h2-7H,1H3
InChIKeyBVSRLXGHJYJFFN-UHFFFAOYSA-N
MW326.12 g/mol
LogP3.56
Rot. Bonds3

About methyl 2-[(5-bromo-3-pyridinyl)oxy]-4-fluorobenzoate

methyl 2-[(5-bromo-3-pyridinyl)oxy]-4-fluorobenzoate (PubChem CID 67227657) has the molecular formula C13H9BrFNO3 and a molecular weight of 326.12 g/mol. Its IUPAC name is methyl 2-[(5-bromo-3-pyridinyl)oxy]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-3-pyridinyl)oxy]-4-fluorobenzoate
PubChem CID67227657
Molecular FormulaC13H9BrFNO3
Molecular Weight326.12 g/mol
Exact Mass324.97
IUPAC Namemethyl 2-[(5-bromo-3-pyridinyl)oxy]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1cncc(Br)c1
InChIInChI=1S/C13H9BrFNO3/c1-18-13(17)11-3-2-9(15)5-12(11)19-10-4-8(14)6-16-7-10/h2-7H,1H3
InChIKeyBVSRLXGHJYJFFN-UHFFFAOYSA-N
XLogP3.56
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-3-pyridinyl)oxy]-4-fluorobenzoate?
The IUPAC name of methyl 2-[(5-bromo-3-pyridinyl)oxy]-4-fluorobenzoate (CID 67227657) is methyl 2-[(5-bromo-3-pyridinyl)oxy]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[(5-bromo-3-pyridinyl)oxy]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[(5-bromo-3-pyridinyl)oxy]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1Oc1cncc(Br)c1.
What is the InChIKey of methyl 2-[(5-bromo-3-pyridinyl)oxy]-4-fluorobenzoate?
The InChIKey is BVSRLXGHJYJFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO3/c1-18-13(17)11-3-2-9(15)5-12(11)19-10-4-8(14)6-16-7-10/h2-7H,1H3.
What are the key properties of methyl 2-[(5-bromo-3-pyridinyl)oxy]-4-fluorobenzoate?
methyl 2-[(5-bromo-3-pyridinyl)oxy]-4-fluorobenzoate has a molecular weight of 326.12 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-3-pyridinyl)oxy]-4-fluorobenzoate is sourced from PubChem (CID 67227657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).