3,6-dimethyl-4-phenyl-3,4-dihydropyridine-2,5-dicarboxylic acid

C15H15NO4 — CID 54270356

IUPAC3,6-dimethyl-4-phenyl-3,4-dihydropyridine-2,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2)C(C)C(C(=O)O)=N1
InChIInChI=1S/C15H15NO4/c1-8-11(10-6-4-3-5-7-10)12(14(17)18)9(2)16-13(8)15(19)20/h3-8,11H,1-2H3,(H,17,18)(H,19,20)
InChIKeyRJRLLQDHCPMYKH-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.30
Rot. Bonds3

About 3,6-dimethyl-4-phenyl-3,4-dihydropyridine-2,5-dicarboxylic acid

3,6-dimethyl-4-phenyl-3,4-dihydropyridine-2,5-dicarboxylic acid (PubChem CID 54270356) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3,6-dimethyl-4-phenyl-3,4-dihydropyridine-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3,6-dimethyl-4-phenyl-3,4-dihydropyridine-2,5-dicarboxylic acid
PubChem CID54270356
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name3,6-dimethyl-4-phenyl-3,4-dihydropyridine-2,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2)C(C)C(C(=O)O)=N1
InChIInChI=1S/C15H15NO4/c1-8-11(10-6-4-3-5-7-10)12(14(17)18)9(2)16-13(8)15(19)20/h3-8,11H,1-2H3,(H,17,18)(H,19,20)
InChIKeyRJRLLQDHCPMYKH-UHFFFAOYSA-N
XLogP2.30
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-4-phenyl-3,4-dihydropyridine-2,5-dicarboxylic acid?
The IUPAC name of 3,6-dimethyl-4-phenyl-3,4-dihydropyridine-2,5-dicarboxylic acid (CID 54270356) is 3,6-dimethyl-4-phenyl-3,4-dihydropyridine-2,5-dicarboxylic acid.
What is the SMILES notation for 3,6-dimethyl-4-phenyl-3,4-dihydropyridine-2,5-dicarboxylic acid?
The canonical SMILES for 3,6-dimethyl-4-phenyl-3,4-dihydropyridine-2,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccccc2)C(C)C(C(=O)O)=N1.
What is the InChIKey of 3,6-dimethyl-4-phenyl-3,4-dihydropyridine-2,5-dicarboxylic acid?
The InChIKey is RJRLLQDHCPMYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-8-11(10-6-4-3-5-7-10)12(14(17)18)9(2)16-13(8)15(19)20/h3-8,11H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3,6-dimethyl-4-phenyl-3,4-dihydropyridine-2,5-dicarboxylic acid?
3,6-dimethyl-4-phenyl-3,4-dihydropyridine-2,5-dicarboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-4-phenyl-3,4-dihydropyridine-2,5-dicarboxylic acid is sourced from PubChem (CID 54270356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).