6-(3,5-ditert-butylphenyl)pyridine-3-carboxylic acid

C20H25NO2 — CID 155554721

IUPAC6-(3,5-ditert-butylphenyl)pyridine-3-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(C(=O)O)cn2)cc(C(C)(C)C)c1
InChIInChI=1S/C20H25NO2/c1-19(2,3)15-9-14(10-16(11-15)20(4,5)6)17-8-7-13(12-21-17)18(22)23/h7-12H,1-6H3,(H,22,23)
InChIKeyANVBJJGTRXRHTB-UHFFFAOYSA-N
MW311.43 g/mol
LogP5.04
Rot. Bonds2

About 6-(3,5-ditert-butylphenyl)pyridine-3-carboxylic acid

6-(3,5-ditert-butylphenyl)pyridine-3-carboxylic acid (PubChem CID 155554721) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 6-(3,5-ditert-butylphenyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3,5-ditert-butylphenyl)pyridine-3-carboxylic acid
PubChem CID155554721
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name6-(3,5-ditert-butylphenyl)pyridine-3-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(C(=O)O)cn2)cc(C(C)(C)C)c1
InChIInChI=1S/C20H25NO2/c1-19(2,3)15-9-14(10-16(11-15)20(4,5)6)17-8-7-13(12-21-17)18(22)23/h7-12H,1-6H3,(H,22,23)
InChIKeyANVBJJGTRXRHTB-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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-ditert-butylphenyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(3,5-ditert-butylphenyl)pyridine-3-carboxylic acid (CID 155554721) is 6-(3,5-ditert-butylphenyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3,5-ditert-butylphenyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(3,5-ditert-butylphenyl)pyridine-3-carboxylic acid is CC(C)(C)c1cc(-c2ccc(C(=O)O)cn2)cc(C(C)(C)C)c1.
What is the InChIKey of 6-(3,5-ditert-butylphenyl)pyridine-3-carboxylic acid?
The InChIKey is ANVBJJGTRXRHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-19(2,3)15-9-14(10-16(11-15)20(4,5)6)17-8-7-13(12-21-17)18(22)23/h7-12H,1-6H3,(H,22,23).
What are the key properties of 6-(3,5-ditert-butylphenyl)pyridine-3-carboxylic acid?
6-(3,5-ditert-butylphenyl)pyridine-3-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 6-(3,5-ditert-butylphenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 155554721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).