2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid

C15H14BrNO3 — CID 91416861

IUPAC2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid
SMILESCC(Br)(C(=O)O)c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C15H14BrNO3/c1-15(16,14(18)19)11-5-7-13(8-6-11)20-10-12-4-2-3-9-17-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyIWUFNVZBEIUWMM-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.36
Rot. Bonds5

About 2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid

2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid (PubChem CID 91416861) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid
PubChem CID91416861
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid
SMILESCC(Br)(C(=O)O)c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C15H14BrNO3/c1-15(16,14(18)19)11-5-7-13(8-6-11)20-10-12-4-2-3-9-17-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyIWUFNVZBEIUWMM-UHFFFAOYSA-N
XLogP3.36
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid
CID 18958983
methyl 2-[4-(pyridin-2-ylmethoxy)phenyl]acetate
CID 23549386
N-(2-hydroxy-2,3-dimethylpentyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 111477995
4-[1-[4-(pyridin-2-ylmethoxy)phenyl]cyclopentyl]benzoic acid
CID 66864364
4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid
CID 141138739
N-(4-hydroxy-2,2-dimethylpentyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 111480307
2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]propan-1-ol
CID 111463900
2-(pyridin-4-yloxymethyl)pyridine
CID 58505689
2-methyl-2-methylsulfanyl-4-[4-(pyridin-2-ylmethoxy)phenyl]butanamide
CID 123858091
[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
CID 22290221
2-[[2-[4-(pyridin-2-ylmethoxy)phenyl]acetyl]amino]acetic acid
CID 101045266
methyl 1-[4-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylate
CID 169171763

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of 2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid (CID 91416861) is 2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid is CC(Br)(C(=O)O)c1ccc(OCc2ccccn2)cc1.
What is the InChIKey of 2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid?
The InChIKey is IWUFNVZBEIUWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-15(16,14(18)19)11-5-7-13(8-6-11)20-10-12-4-2-3-9-17-12/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid?
2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid has a molecular weight of 336.19 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 91416861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).