2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]propanoic acid

C14H12BrNO3 — CID 12945094

IUPAC2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(Oc2ccc(Br)cn2)cc1
InChIInChI=1S/C14H12BrNO3/c1-9(14(17)18)10-2-5-12(6-3-10)19-13-7-4-11(15)8-16-13/h2-9H,1H3,(H,17,18)
InChIKeyLTDCJGKKXQKJMZ-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.82
Rot. Bonds4

About 2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]propanoic acid

2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]propanoic acid (PubChem CID 12945094) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]propanoic acid
PubChem CID12945094
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(Oc2ccc(Br)cn2)cc1
InChIInChI=1S/C14H12BrNO3/c1-9(14(17)18)10-2-5-12(6-3-10)19-13-7-4-11(15)8-16-13/h2-9H,1H3,(H,17,18)
InChIKeyLTDCJGKKXQKJMZ-UHFFFAOYSA-N
XLogP3.82
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]propanoic acid (CID 12945094) is 2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]propanoic acid is CC(C(=O)O)c1ccc(Oc2ccc(Br)cn2)cc1.
What is the InChIKey of 2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]propanoic acid?
The InChIKey is LTDCJGKKXQKJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-9(14(17)18)10-2-5-12(6-3-10)19-13-7-4-11(15)8-16-13/h2-9H,1H3,(H,17,18).
What are the key properties of 2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]propanoic acid?
2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]propanoic acid has a molecular weight of 322.16 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 12945094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).