5-(3,5-ditert-butylphenyl)pyridine-2-carboxylic acid

C20H25NO2 — CID 155560966

IUPAC5-(3,5-ditert-butylphenyl)pyridine-2-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(C(=O)O)nc2)cc(C(C)(C)C)c1
InChIInChI=1S/C20H25NO2/c1-19(2,3)15-9-14(10-16(11-15)20(4,5)6)13-7-8-17(18(22)23)21-12-13/h7-12H,1-6H3,(H,22,23)
InChIKeyQTIUJAHQUZABFP-UHFFFAOYSA-N
MW311.43 g/mol
LogP5.04
Rot. Bonds2

About 5-(3,5-ditert-butylphenyl)pyridine-2-carboxylic acid

5-(3,5-ditert-butylphenyl)pyridine-2-carboxylic acid (PubChem CID 155560966) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 5-(3,5-ditert-butylphenyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,5-ditert-butylphenyl)pyridine-2-carboxylic acid
PubChem CID155560966
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name5-(3,5-ditert-butylphenyl)pyridine-2-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(C(=O)O)nc2)cc(C(C)(C)C)c1
InChIInChI=1S/C20H25NO2/c1-19(2,3)15-9-14(10-16(11-15)20(4,5)6)13-7-8-17(18(22)23)21-12-13/h7-12H,1-6H3,(H,22,23)
InChIKeyQTIUJAHQUZABFP-UHFFFAOYSA-N
XLogP5.04
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(3,5-ditert-butylphenyl)pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butylphenyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-(3,5-ditert-butylphenyl)pyridine-2-carboxylic acid (CID 155560966) is 5-(3,5-ditert-butylphenyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(3,5-ditert-butylphenyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-(3,5-ditert-butylphenyl)pyridine-2-carboxylic acid is CC(C)(C)c1cc(-c2ccc(C(=O)O)nc2)cc(C(C)(C)C)c1.
What is the InChIKey of 5-(3,5-ditert-butylphenyl)pyridine-2-carboxylic acid?
The InChIKey is QTIUJAHQUZABFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-19(2,3)15-9-14(10-16(11-15)20(4,5)6)13-7-8-17(18(22)23)21-12-13/h7-12H,1-6H3,(H,22,23).
What are the key properties of 5-(3,5-ditert-butylphenyl)pyridine-2-carboxylic acid?
5-(3,5-ditert-butylphenyl)pyridine-2-carboxylic acid has a molecular weight of 311.43 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butylphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 155560966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).