2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid

C19H20N2O3 — CID 68701412

IUPAC2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid
SMILESCCCCCCOc1ccc(-c2ncccc2C(=O)O)cc1C#N
InChIInChI=1S/C19H20N2O3/c1-2-3-4-5-11-24-17-9-8-14(12-15(17)13-20)18-16(19(22)23)7-6-10-21-18/h6-10,12H,2-5,11H2,1H3,(H,22,23)
InChIKeyJNJHFLMLRUIVKU-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.28
Rot. Bonds8

About 2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid

2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid (PubChem CID 68701412) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid
PubChem CID68701412
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid
SMILESCCCCCCOc1ccc(-c2ncccc2C(=O)O)cc1C#N
InChIInChI=1S/C19H20N2O3/c1-2-3-4-5-11-24-17-9-8-14(12-15(17)13-20)18-16(19(22)23)7-6-10-21-18/h6-10,12H,2-5,11H2,1H3,(H,22,23)
InChIKeyJNJHFLMLRUIVKU-UHFFFAOYSA-N
XLogP4.28
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate
CID 59141051
2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid
CID 68704440
2-[3-cyano-4-[3-(2,6-dichloro-3,4,5-trifluoro-6-methoxycyclohexa-1,3-dien-1-yl)oxypropoxy]phenyl]pyridine-3-carboxylic acid
CID 24959478
ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
CID 68702096
5-(2-acetylphenyl)-2-nonoxybenzoic acid
CID 171991081
2-hexoxypyridine-3-carbonitrile
CID 29001326
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid
CID 139681091
ethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate
CID 68703730
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554
2-dodecoxybenzoic acid;nickel
CID 87443191
2-nonoxybenzoic acid;zinc
CID 70396181

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid (CID 68701412) is 2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid is CCCCCCOc1ccc(-c2ncccc2C(=O)O)cc1C#N.
What is the InChIKey of 2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid?
The InChIKey is JNJHFLMLRUIVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-2-3-4-5-11-24-17-9-8-14(12-15(17)13-20)18-16(19(22)23)7-6-10-21-18/h6-10,12H,2-5,11H2,1H3,(H,22,23).
What are the key properties of 2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid?
2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 68701412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).