2-(4-tert-Butyl-phenyl)-6-(3,4-dichloro-phenyl)-isonicotinic acid

C22H19Cl2NO2 — CID 44293235

IUPAC2-(4-tert-butylphenyl)-6-(3,4-dichlorophenyl)pyridine-4-carboxylic acid
SMILESCC(C)(C)C1=CC=C(C=C1)C2=NC(=CC(=C2)C(=O)O)C3=CC(=C(C=C3)Cl)Cl
InChIInChI=1S/C22H19Cl2NO2/c1-22(2,3)16-7-4-13(5-8-16)19-11-15(21(26)27)12-20(25-19)14-6-9-17(23)18(24)10-14/h4-12H,1-3H3,(H,26,27)
InChIKeyVOKCLLQQKZYIAC-UHFFFAOYSA-N
MW400.30 g/mol
LogP6.60
Rot. Bonds4

About 2-(4-tert-Butyl-phenyl)-6-(3,4-dichloro-phenyl)-isonicotinic acid

2-(4-tert-Butyl-phenyl)-6-(3,4-dichloro-phenyl)-isonicotinic acid (PubChem CID 44293235) has the molecular formula C22H19Cl2NO2 and a molecular weight of 400.30 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-6-(3,4-dichlorophenyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-Butyl-phenyl)-6-(3,4-dichloro-phenyl)-isonicotinic acid
PubChem CID44293235
Molecular FormulaC22H19Cl2NO2
Molecular Weight400.30 g/mol
Exact Mass399.08
IUPAC Name2-(4-tert-butylphenyl)-6-(3,4-dichlorophenyl)pyridine-4-carboxylic acid
SMILESCC(C)(C)C1=CC=C(C=C1)C2=NC(=CC(=C2)C(=O)O)C3=CC(=C(C=C3)Cl)Cl
InChIInChI=1S/C22H19Cl2NO2/c1-22(2,3)16-7-4-13(5-8-16)19-11-15(21(26)27)12-20(25-19)14-6-9-17(23)18(24)10-14/h4-12H,1-3H3,(H,26,27)
InChIKeyVOKCLLQQKZYIAC-UHFFFAOYSA-N
XLogP6.60
TPSA50.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity513

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.30
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-Butyl-phenyl)-6-(3,4-dichloro-phenyl)-isonicotinic acid?
The IUPAC name of 2-(4-tert-Butyl-phenyl)-6-(3,4-dichloro-phenyl)-isonicotinic acid (CID 44293235) is 2-(4-tert-butylphenyl)-6-(3,4-dichlorophenyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-tert-Butyl-phenyl)-6-(3,4-dichloro-phenyl)-isonicotinic acid?
The canonical SMILES for 2-(4-tert-Butyl-phenyl)-6-(3,4-dichloro-phenyl)-isonicotinic acid is CC(C)(C)C1=CC=C(C=C1)C2=NC(=CC(=C2)C(=O)O)C3=CC(=C(C=C3)Cl)Cl.
What is the InChIKey of 2-(4-tert-Butyl-phenyl)-6-(3,4-dichloro-phenyl)-isonicotinic acid?
The InChIKey is VOKCLLQQKZYIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO2/c1-22(2,3)16-7-4-13(5-8-16)19-11-15(21(26)27)12-20(25-19)14-6-9-17(23)18(24)10-14/h4-12H,1-3H3,(H,26,27).
What are the key properties of 2-(4-tert-Butyl-phenyl)-6-(3,4-dichloro-phenyl)-isonicotinic acid?
2-(4-tert-Butyl-phenyl)-6-(3,4-dichloro-phenyl)-isonicotinic acid has a molecular weight of 400.30 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-Butyl-phenyl)-6-(3,4-dichloro-phenyl)-isonicotinic acid is sourced from PubChem (CID 44293235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).