2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

C23H19NO4 — CID 23038910

IUPAC2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2C#Cc2ccccc2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C23H19NO4/c1-14-19(22(25)26)21(20(23(27)28)15(2)24-14)18-11-7-6-10-17(18)13-12-16-8-4-3-5-9-16/h3-11,21,24H,1-2H3,(H,25,26)(H,27,28)
InChIKeyMCVKLYZYJJMCFM-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.49
Rot. Bonds3

About 2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 23038910) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID23038910
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2C#Cc2ccccc2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C23H19NO4/c1-14-19(22(25)26)21(20(23(27)28)15(2)24-14)18-11-7-6-10-17(18)13-12-16-8-4-3-5-9-16/h3-11,21,24H,1-2H3,(H,25,26)(H,27,28)
InChIKeyMCVKLYZYJJMCFM-UHFFFAOYSA-N
XLogP3.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 23038910) is 2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccccc2C#Cc2ccccc2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is MCVKLYZYJJMCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4/c1-14-19(22(25)26)21(20(23(27)28)15(2)24-14)18-11-7-6-10-17(18)13-12-16-8-4-3-5-9-16/h3-11,21,24H,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 23038910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).