2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid

C25H24N2O6 — CID 67937597

IUPAC2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1CCC=Cc1ccccc1
InChIInChI=1S/C25H24N2O6/c1-16-21(24(28)29)23(19-12-8-13-20(15-19)27(32)33)22(25(30)31)17(2)26(16)14-7-6-11-18-9-4-3-5-10-18/h3-6,8-13,15,23H,7,14H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyNFOLMRSPCQJHJE-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.81
Rot. Bonds8

About 2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid

2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 67937597) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid
PubChem CID67937597
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1CCC=Cc1ccccc1
InChIInChI=1S/C25H24N2O6/c1-16-21(24(28)29)23(19-12-8-13-20(15-19)27(32)33)22(25(30)31)17(2)26(16)14-7-6-11-18-9-4-3-5-10-18/h3-6,8-13,15,23H,7,14H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyNFOLMRSPCQJHJE-UHFFFAOYSA-N
XLogP4.81
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 67842800
1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 69426872
1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 141216790
(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500
2,6-dimethyl-4-(3-nitrophenyl)-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70155793
bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70431999
(4R)-1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602969
1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602968
1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 141094936
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate
CID 12529081
1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid
CID 54307049
(4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid
CID 15004130

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid (CID 67937597) is 2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1CCC=Cc1ccccc1.
What is the InChIKey of 2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is NFOLMRSPCQJHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-16-21(24(28)29)23(19-12-8-13-20(15-19)27(32)33)22(25(30)31)17(2)26(16)14-7-6-11-18-9-4-3-5-10-18/h3-6,8-13,15,23H,7,14H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid?
2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 448.48 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 67937597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).