diethyl 2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate

C25H26N2O6 — CID 1286952

IUPACdiethyl 2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(=O)OCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H26N2O6/c1-5-32-24(28)21-16(3)26(18-12-8-7-9-13-18)17(4)22(25(29)33-6-2)23(21)19-14-10-11-15-20(19)27(30)31/h7-15,23H,5-6H2,1-4H3
InChIKeyMTKLMJLNIUWUMQ-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.87
Rot. Bonds7

About diethyl 2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 1286952) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
PubChem CID1286952
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Namediethyl 2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(=O)OCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H26N2O6/c1-5-32-24(28)21-16(3)26(18-12-8-7-9-13-18)17(4)22(25(29)33-6-2)23(21)19-14-10-11-15-20(19)27(30)31/h7-15,23H,5-6H2,1-4H3
InChIKeyMTKLMJLNIUWUMQ-UHFFFAOYSA-N
XLogP4.87
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate (CID 1286952) is diethyl 2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(=O)OCC)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of diethyl 2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is MTKLMJLNIUWUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-5-32-24(28)21-16(3)26(18-12-8-7-9-13-18)17(4)22(25(29)33-6-2)23(21)19-14-10-11-15-20(19)27(30)31/h7-15,23H,5-6H2,1-4H3.
What are the key properties of diethyl 2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 450.49 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1286952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).