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

C18H21NO3 — CID 12576504

IUPAC6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C18H21NO3/c1-2-3-4-5-12-22-16-9-6-14(7-10-16)17-11-8-15(13-19-17)18(20)21/h6-11,13H,2-5,12H2,1H3,(H,20,21)
InChIKeyRLCSQAIYRYSRCE-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.41
Rot. Bonds8

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

6-(4-hexoxyphenyl)pyridine-3-carboxylic acid (PubChem CID 12576504) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 6-(4-hexoxyphenyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
PubChem CID12576504
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C18H21NO3/c1-2-3-4-5-12-22-16-9-6-14(7-10-16)17-11-8-15(13-19-17)18(20)21/h6-11,13H,2-5,12H2,1H3,(H,20,21)
InChIKeyRLCSQAIYRYSRCE-UHFFFAOYSA-N
XLogP4.41
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.41
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-pentoxyphenyl)pyridine-3-carboxylic acid
CID 12576503
1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone
CID 58428302
ethane;4-octoxybenzoic acid
CID 144740890
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate
CID 23180651
4-(5-dodecoxypyrimidin-2-yl)benzoic acid
CID 19895119
[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624157
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine
CID 102122193

Frequently Asked Questions

What is the IUPAC name of 6-(4-hexoxyphenyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(4-hexoxyphenyl)pyridine-3-carboxylic acid (CID 12576504) is 6-(4-hexoxyphenyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(4-hexoxyphenyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(4-hexoxyphenyl)pyridine-3-carboxylic acid is CCCCCCOc1ccc(-c2ccc(C(=O)O)cn2)cc1.
What is the InChIKey of 6-(4-hexoxyphenyl)pyridine-3-carboxylic acid?
The InChIKey is RLCSQAIYRYSRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-3-4-5-12-22-16-9-6-14(7-10-16)17-11-8-15(13-19-17)18(20)21/h6-11,13H,2-5,12H2,1H3,(H,20,21).
What are the key properties of 6-(4-hexoxyphenyl)pyridine-3-carboxylic acid?
6-(4-hexoxyphenyl)pyridine-3-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hexoxyphenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 12576504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).