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

C16H14N2O4 — CID 18614421

IUPAC4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(C#N)cc2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H14N2O4/c1-8-12(15(19)20)14(13(16(21)22)9(2)18-8)11-5-3-10(7-17)4-6-11/h3-6,14,18H,1-2H3,(H,19,20)(H,21,22)
InChIKeyBVBFFTKILJPSKL-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.96
Rot. Bonds3

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

4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 18614421) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID18614421
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(C#N)cc2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H14N2O4/c1-8-12(15(19)20)14(13(16(21)22)9(2)18-8)11-5-3-10(7-17)4-6-11/h3-6,14,18H,1-2H3,(H,19,20)(H,21,22)
InChIKeyBVBFFTKILJPSKL-UHFFFAOYSA-N
XLogP1.96
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19100057
2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 151797160
3-O-(2-cyanoethyl) 5-O-(3-phenylprop-2-enyl) 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 139843494
4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 70040635
(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
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 19856728
methyl (4S)-4-(4-cyanophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35692519
4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile
CID 45103568
5-cyano-2,6-dimethyl-4-(5-methylthiophen-2-yl)-1,4-dihydropyridine-3-carboxylic acid
CID 19856658
4-(2,6-dimethyl-1,4-dihydropyridin-4-yl)benzonitrile
CID 139926182
4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
CID 19176749

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 18614421) is 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccc(C#N)cc2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is BVBFFTKILJPSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-8-12(15(19)20)14(13(16(21)22)9(2)18-8)11-5-3-10(7-17)4-6-11/h3-6,14,18H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 18614421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).