3-(2-pyridin-2-ylethoxymethyl)benzoic acid

C15H15NO3 — CID 29006188

IUPAC3-(2-pyridin-2-ylethoxymethyl)benzoic acid
SMILESO=C(O)c1cccc(COCCc2ccccn2)c1
InChIInChI=1S/C15H15NO3/c17-15(18)13-5-3-4-12(10-13)11-19-9-7-14-6-1-2-8-16-14/h1-6,8,10H,7,9,11H2,(H,17,18)
InChIKeyLXNPKHHKOMEGMD-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.54
Rot. Bonds6

About 3-(2-pyridin-2-ylethoxymethyl)benzoic acid

3-(2-pyridin-2-ylethoxymethyl)benzoic acid (PubChem CID 29006188) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-(2-pyridin-2-ylethoxymethyl)benzoic acid.

Molecular Properties

Compound Name3-(2-pyridin-2-ylethoxymethyl)benzoic acid
PubChem CID29006188
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name3-(2-pyridin-2-ylethoxymethyl)benzoic acid
SMILESO=C(O)c1cccc(COCCc2ccccn2)c1
InChIInChI=1S/C15H15NO3/c17-15(18)13-5-3-4-12(10-13)11-19-9-7-14-6-1-2-8-16-14/h1-6,8,10H,7,9,11H2,(H,17,18)
InChIKeyLXNPKHHKOMEGMD-UHFFFAOYSA-N
XLogP2.54
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-pyridin-2-ylethoxymethyl)benzenecarboximidamide
CID 43128901
2-fluoro-4-(2-pyridin-2-ylethoxymethyl)benzoic acid
CID 106698358
2-chloro-4-(2-pyridin-2-ylethoxymethyl)pyridine
CID 62471234
3-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
CID 43565174
4-(pyridin-2-ylmethoxymethyl)benzoic acid
CID 83213493
3-fluoro-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 29006324
3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 63052810
1-(3-chlorophenyl)-2-(2-pyridin-2-ylethoxy)ethanone
CID 62030040
3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid
CID 43153171
2-[2-[(4-bromophenyl)methoxy]ethyl]pyridine
CID 54970606
3-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
CID 102822634
2-[2-(2-pyridin-2-ylethoxymethyl)phenyl]acetohydrazide
CID 115465175

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-2-ylethoxymethyl)benzoic acid?
The IUPAC name of 3-(2-pyridin-2-ylethoxymethyl)benzoic acid (CID 29006188) is 3-(2-pyridin-2-ylethoxymethyl)benzoic acid.
What is the SMILES notation for 3-(2-pyridin-2-ylethoxymethyl)benzoic acid?
The canonical SMILES for 3-(2-pyridin-2-ylethoxymethyl)benzoic acid is O=C(O)c1cccc(COCCc2ccccn2)c1.
What is the InChIKey of 3-(2-pyridin-2-ylethoxymethyl)benzoic acid?
The InChIKey is LXNPKHHKOMEGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c17-15(18)13-5-3-4-12(10-13)11-19-9-7-14-6-1-2-8-16-14/h1-6,8,10H,7,9,11H2,(H,17,18).
What are the key properties of 3-(2-pyridin-2-ylethoxymethyl)benzoic acid?
3-(2-pyridin-2-ylethoxymethyl)benzoic acid has a molecular weight of 257.29 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-2-ylethoxymethyl)benzoic acid is sourced from PubChem (CID 29006188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).