6-(4-pentoxyphenyl)pyridine-3-carboxylic acid

C17H19NO3 — CID 12576503

IUPAC6-(4-pentoxyphenyl)pyridine-3-carboxylic acid
SMILESCCCCCOc1ccc(-c2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C17H19NO3/c1-2-3-4-11-21-15-8-5-13(6-9-15)16-10-7-14(12-18-16)17(19)20/h5-10,12H,2-4,11H2,1H3,(H,19,20)
InChIKeyRVSKGVAHDIFIKR-UHFFFAOYSA-N
MW285.34 g/mol
LogP4.02
Rot. Bonds7

About 6-(4-pentoxyphenyl)pyridine-3-carboxylic acid

6-(4-pentoxyphenyl)pyridine-3-carboxylic acid (PubChem CID 12576503) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 6-(4-pentoxyphenyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-pentoxyphenyl)pyridine-3-carboxylic acid
PubChem CID12576503
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name6-(4-pentoxyphenyl)pyridine-3-carboxylic acid
SMILESCCCCCOc1ccc(-c2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C17H19NO3/c1-2-3-4-11-21-15-8-5-13(6-9-15)16-10-7-14(12-18-16)17(19)20/h5-10,12H,2-4,11H2,1H3,(H,19,20)
InChIKeyRVSKGVAHDIFIKR-UHFFFAOYSA-N
XLogP4.02
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 54.02
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

6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 12576504
1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone
CID 58428302
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882
ethane;4-octoxybenzoic acid
CID 144740890
5-methyl-2-(4-pentoxyphenyl)pyridine
CID 96893655
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate
CID 23180651
4-(5-dodecoxypyrimidin-2-yl)benzoic acid
CID 19895119
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624157
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
4-(5-ethoxy-2-pyridinyl)benzoic acid
CID 110282358

Frequently Asked Questions

What is the IUPAC name of 6-(4-pentoxyphenyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(4-pentoxyphenyl)pyridine-3-carboxylic acid (CID 12576503) is 6-(4-pentoxyphenyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(4-pentoxyphenyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(4-pentoxyphenyl)pyridine-3-carboxylic acid is CCCCCOc1ccc(-c2ccc(C(=O)O)cn2)cc1.
What is the InChIKey of 6-(4-pentoxyphenyl)pyridine-3-carboxylic acid?
The InChIKey is RVSKGVAHDIFIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-3-4-11-21-15-8-5-13(6-9-15)16-10-7-14(12-18-16)17(19)20/h5-10,12H,2-4,11H2,1H3,(H,19,20).
What are the key properties of 6-(4-pentoxyphenyl)pyridine-3-carboxylic acid?
6-(4-pentoxyphenyl)pyridine-3-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-pentoxyphenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 12576503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).