1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid

C22H21NO4 — CID 21411673

IUPAC1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2)C(C(=O)O)=C(C)N1Cc1ccccc1
InChIInChI=1S/C22H21NO4/c1-14-18(21(24)25)20(17-11-7-4-8-12-17)19(22(26)27)15(2)23(14)13-16-9-5-3-6-10-16/h3-12,20H,13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyMGALQIASSJXQQG-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.00
Rot. Bonds5

About 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid

1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 21411673) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid
PubChem CID21411673
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2)C(C(=O)O)=C(C)N1Cc1ccccc1
InChIInChI=1S/C22H21NO4/c1-14-18(21(24)25)20(17-11-7-4-8-12-17)19(22(26)27)15(2)23(14)13-16-9-5-3-6-10-16/h3-12,20H,13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyMGALQIASSJXQQG-UHFFFAOYSA-N
XLogP4.00
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.00
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-phenyl-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid (CID 21411673) is 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccccc2)C(C(=O)O)=C(C)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is MGALQIASSJXQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-14-18(21(24)25)20(17-11-7-4-8-12-17)19(22(26)27)15(2)23(14)13-16-9-5-3-6-10-16/h3-12,20H,13H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid?
1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 4.00, 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-phenyl-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 21411673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).