2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid

C16H17NO4 — CID 56631700

IUPAC2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2ccccc2C)C1C(=O)O
InChIInChI=1S/C16H17NO4/c1-8-6-4-5-7-11(8)14-12(15(18)19)9(2)17-10(3)13(14)16(20)21/h4-7,12,14H,1-3H3,(H,18,19)(H,20,21)
InChIKeyXWTHWZXUAXETAN-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.61
Rot. Bonds3

About 2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid

2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 56631700) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID56631700
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2ccccc2C)C1C(=O)O
InChIInChI=1S/C16H17NO4/c1-8-6-4-5-7-11(8)14-12(15(18)19)9(2)17-10(3)13(14)16(20)21/h4-7,12,14H,1-3H3,(H,18,19)(H,20,21)
InChIKeyXWTHWZXUAXETAN-UHFFFAOYSA-N
XLogP2.61
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid (CID 56631700) is 2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid is CC1=NC(C)=C(C(=O)O)C(c2ccccc2C)C1C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is XWTHWZXUAXETAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-8-6-4-5-7-11(8)14-12(15(18)19)9(2)17-10(3)13(14)16(20)21/h4-7,12,14H,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 56631700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).