2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid

C16H17NO4 — CID 19100057

IUPAC2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(C)cc2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H17NO4/c1-8-4-6-11(7-5-8)14-12(15(18)19)9(2)17-10(3)13(14)16(20)21/h4-7,14,17H,1-3H3,(H,18,19)(H,20,21)
InChIKeyQLIBAYNVEKHELN-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.40
Rot. Bonds3

About 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid

2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 19100057) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID19100057
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(C)cc2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H17NO4/c1-8-4-6-11(7-5-8)14-12(15(18)19)9(2)17-10(3)13(14)16(20)21/h4-7,14,17H,1-3H3,(H,18,19)(H,20,21)
InChIKeyQLIBAYNVEKHELN-UHFFFAOYSA-N
XLogP2.40
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 19856728
4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18614421
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19100062
2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 150812858
2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 151797160
4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
CID 19176749
molecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 158478897
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 67829745
4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide
CID 4067100
4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 139677595
2-methyl-6-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 67112836

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 19100057) is 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccc(C)cc2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is QLIBAYNVEKHELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-8-4-6-11(7-5-8)14-12(15(18)19)9(2)17-10(3)13(14)16(20)21/h4-7,14,17H,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 2.40, 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-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 19100057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).