diethyl 1-(4-nitrobenzoyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate

C24H22N2O7 — CID 12777192

IUPACdiethyl 1-(4-nitrobenzoyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc([N+](=O)[O-])cc2)C=C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C24H22N2O7/c1-3-32-23(28)19-14-25(22(27)17-10-12-18(13-11-17)26(30)31)15-20(24(29)33-4-2)21(19)16-8-6-5-7-9-16/h5-15,21H,3-4H2,1-2H3
InChIKeyYNNYRHSNXNQLFH-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.73
Rot. Bonds7

About diethyl 1-(4-nitrobenzoyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate

diethyl 1-(4-nitrobenzoyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 12777192) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is diethyl 1-(4-nitrobenzoyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-nitrobenzoyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate
PubChem CID12777192
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Namediethyl 1-(4-nitrobenzoyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc([N+](=O)[O-])cc2)C=C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C24H22N2O7/c1-3-32-23(28)19-14-25(22(27)17-10-12-18(13-11-17)26(30)31)15-20(24(29)33-4-2)21(19)16-8-6-5-7-9-16/h5-15,21H,3-4H2,1-2H3
InChIKeyYNNYRHSNXNQLFH-UHFFFAOYSA-N
XLogP3.73
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.73
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-(4-nitrobenzoyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-(4-nitrobenzoyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate (CID 12777192) is diethyl 1-(4-nitrobenzoyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-nitrobenzoyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-(4-nitrobenzoyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(C(=O)c2ccc([N+](=O)[O-])cc2)C=C(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of diethyl 1-(4-nitrobenzoyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is YNNYRHSNXNQLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7/c1-3-32-23(28)19-14-25(22(27)17-10-12-18(13-11-17)26(30)31)15-20(24(29)33-4-2)21(19)16-8-6-5-7-9-16/h5-15,21H,3-4H2,1-2H3.
What are the key properties of diethyl 1-(4-nitrobenzoyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate?
diethyl 1-(4-nitrobenzoyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 450.45 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-nitrobenzoyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 12777192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).