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

C26H28N2O6 — CID 3055355

IUPACdiethyl 1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H28N2O6/c1-5-33-25(29)22-17(3)27(16-19-11-8-7-9-12-19)18(4)23(26(30)34-6-2)24(22)20-13-10-14-21(15-20)28(31)32/h7-15,24H,5-6,16H2,1-4H3
InChIKeyXRNJUVCTBDDFEP-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.87
Rot. Bonds8

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

diethyl 1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 3055355) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is diethyl 1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID3055355
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Namediethyl 1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H28N2O6/c1-5-33-25(29)22-17(3)27(16-19-11-8-7-9-12-19)18(4)23(26(30)34-6-2)24(22)20-13-10-14-21(15-20)28(31)32/h7-15,24H,5-6,16H2,1-4H3
InChIKeyXRNJUVCTBDDFEP-UHFFFAOYSA-N
XLogP4.87
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
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 1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 3055355) is diethyl 1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)C(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl 1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is XRNJUVCTBDDFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-5-33-25(29)22-17(3)27(16-19-11-8-7-9-12-19)18(4)23(26(30)34-6-2)24(22)20-13-10-14-21(15-20)28(31)32/h7-15,24H,5-6,16H2,1-4H3.
What are the key properties of diethyl 1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 464.52 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 3055355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).