3-(3-phenylprop-2-ynoxy)pyridine-4-carboxylic acid

C15H11NO3 — CID 81446561

IUPAC3-(3-phenylprop-2-ynoxy)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1OCC#Cc1ccccc1
InChIInChI=1S/C15H11NO3/c17-15(18)13-8-9-16-11-14(13)19-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,10H2,(H,17,18)
InChIKeyTVQABJITFBOSJS-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.21
Rot. Bonds3

About 3-(3-phenylprop-2-ynoxy)pyridine-4-carboxylic acid

3-(3-phenylprop-2-ynoxy)pyridine-4-carboxylic acid (PubChem CID 81446561) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-(3-phenylprop-2-ynoxy)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-phenylprop-2-ynoxy)pyridine-4-carboxylic acid
PubChem CID81446561
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name3-(3-phenylprop-2-ynoxy)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1OCC#Cc1ccccc1
InChIInChI=1S/C15H11NO3/c17-15(18)13-8-9-16-11-14(13)19-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,10H2,(H,17,18)
InChIKeyTVQABJITFBOSJS-UHFFFAOYSA-N
XLogP2.21
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoropropoxy)pyridine-4-carboxylic acid
CID 81446128
3-(3-phenylprop-2-ynoxy)thiophene-2-carboxylic acid
CID 55202524
3-(4-methoxybutoxy)pyridine-4-carboxylic acid
CID 104646814
3-[(2-ethoxyphenyl)methoxy]pyridine-4-carboxylic acid
CID 81445971
3-(2-fluoropropoxy)pyridine-4-carboxylic acid
CID 84668656
3-[(4-bromophenyl)methoxy]pyridine-4-carboxylic acid
CID 81446238
3-(3-ethoxypropoxy)pyridine-4-carboxylic acid
CID 81446404
3-[(3-fluoro-2-pyridinyl)methoxy]pyridine-4-carboxylic acid
CID 175485081
1-ethyl-2-(3-phenylprop-2-ynoxy)benzene
CID 64765483
3-(2-bromophenoxy)pyridine-4-carboxylic acid
CID 114288896
3-(3-cyano-3-methylbutoxy)pyridine-4-carboxylic acid
CID 81446577
3-[(4-tert-butylphenyl)methoxy]pyridine-4-carboxylic acid
CID 81439619

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylprop-2-ynoxy)pyridine-4-carboxylic acid?
The IUPAC name of 3-(3-phenylprop-2-ynoxy)pyridine-4-carboxylic acid (CID 81446561) is 3-(3-phenylprop-2-ynoxy)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(3-phenylprop-2-ynoxy)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(3-phenylprop-2-ynoxy)pyridine-4-carboxylic acid is O=C(O)c1ccncc1OCC#Cc1ccccc1.
What is the InChIKey of 3-(3-phenylprop-2-ynoxy)pyridine-4-carboxylic acid?
The InChIKey is TVQABJITFBOSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c17-15(18)13-8-9-16-11-14(13)19-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,10H2,(H,17,18).
What are the key properties of 3-(3-phenylprop-2-ynoxy)pyridine-4-carboxylic acid?
3-(3-phenylprop-2-ynoxy)pyridine-4-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylprop-2-ynoxy)pyridine-4-carboxylic acid is sourced from PubChem (CID 81446561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).