1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid

C23H23NO4 — CID 67938081

IUPAC1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2C)C(C(=O)O)=C(C)N1Cc1ccccc1
InChIInChI=1S/C23H23NO4/c1-14-9-7-8-12-18(14)21-19(22(25)26)15(2)24(16(3)20(21)23(27)28)13-17-10-5-4-6-11-17/h4-12,21H,13H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyRPZYNFGALJSUKE-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.31
Rot. Bonds5

About 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid

1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 67938081) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid
PubChem CID67938081
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2C)C(C(=O)O)=C(C)N1Cc1ccccc1
InChIInChI=1S/C23H23NO4/c1-14-9-7-8-12-18(14)21-19(22(25)26)15(2)24(16(3)20(21)23(27)28)13-17-10-5-4-6-11-17/h4-12,21H,13H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyRPZYNFGALJSUKE-UHFFFAOYSA-N
XLogP4.31
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid (CID 67938081) is 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccccc2C)C(C(=O)O)=C(C)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is RPZYNFGALJSUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-14-9-7-8-12-18(14)21-19(22(25)26)15(2)24(16(3)20(21)23(27)28)13-17-10-5-4-6-11-17/h4-12,21H,13H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid?
1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 67938081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).