1-tert-butyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid

C19H21Cl2NO4 — CID 67606855

IUPAC1-tert-butyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2Cl)C(C(=O)O)=C(C)N1C(C)(C)C
InChIInChI=1S/C19H21Cl2NO4/c1-9-13(17(23)24)15(11-7-6-8-12(20)16(11)21)14(18(25)26)10(2)22(9)19(3,4)5/h6-8,15H,1-5H3,(H,23,24)(H,25,26)
InChIKeyGSGNLUQPZRGNSU-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.91
Rot. Bonds3

About 1-tert-butyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid

1-tert-butyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 67606855) has the molecular formula C19H21Cl2NO4 and a molecular weight of 398.29 g/mol. Its IUPAC name is 1-tert-butyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid
PubChem CID67606855
Molecular FormulaC19H21Cl2NO4
Molecular Weight398.29 g/mol
Exact Mass397.08
IUPAC Name1-tert-butyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2Cl)C(C(=O)O)=C(C)N1C(C)(C)C
InChIInChI=1S/C19H21Cl2NO4/c1-9-13(17(23)24)15(11-7-6-8-12(20)16(11)21)14(18(25)26)10(2)22(9)19(3,4)5/h6-8,15H,1-5H3,(H,23,24)(H,25,26)
InChIKeyGSGNLUQPZRGNSU-UHFFFAOYSA-N
XLogP4.91
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-tert-butyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic 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 1-tert-butyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1-tert-butyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid (CID 67606855) is 1-tert-butyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-tert-butyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1-tert-butyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2Cl)C(C(=O)O)=C(C)N1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is GSGNLUQPZRGNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO4/c1-9-13(17(23)24)15(11-7-6-8-12(20)16(11)21)14(18(25)26)10(2)22(9)19(3,4)5/h6-8,15H,1-5H3,(H,23,24)(H,25,26).
What are the key properties of 1-tert-butyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid?
1-tert-butyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 398.29 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 67606855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).