3-O-ethyl 5-O-methyl 2-(2-ethoxy-2-oxoethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

C21H24N2O8 — CID 22009032

IUPAC3-O-ethyl 5-O-methyl 2-(2-ethoxy-2-oxoethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)CC(C(=O)OC)=C(C)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O8/c1-5-30-19(24)12-18-17(21(26)31-6-2)11-16(20(25)29-4)13(3)22(18)14-7-9-15(10-8-14)23(27)28/h7-10H,5-6,11-12H2,1-4H3
InChIKeyQJRFPKXTSQVAKU-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.02
Rot. Bonds8

About 3-O-ethyl 5-O-methyl 2-(2-ethoxy-2-oxoethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-(2-ethoxy-2-oxoethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 22009032) has the molecular formula C21H24N2O8 and a molecular weight of 432.43 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(2-ethoxy-2-oxoethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-(2-ethoxy-2-oxoethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID22009032
Molecular FormulaC21H24N2O8
Molecular Weight432.43 g/mol
Exact Mass432.15
IUPAC Name3-O-ethyl 5-O-methyl 2-(2-ethoxy-2-oxoethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)CC(C(=O)OC)=C(C)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O8/c1-5-30-19(24)12-18-17(21(26)31-6-2)11-16(20(25)29-4)13(3)22(18)14-7-9-15(10-8-14)23(27)28/h7-10H,5-6,11-12H2,1-4H3
InChIKeyQJRFPKXTSQVAKU-UHFFFAOYSA-N
XLogP3.02
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Diethyl 6-methyl-1-(4-nitrophenyl)-2-oxo-1,2-di-hydropyridine-3,5-dicarboxylate
CID 129758228
Ethyl 2-(4-nitroanilino)cyclohex-1-ene-1-carboxylate
CID 319574
Ethyl 2,4-dimethyl-1-(4-nitrophenyl)-6-oxopyridine-3-carboxylate
CID 11638259
Ethyl 2,4-dimethyl-1-(3-nitrophenyl)-6-oxopyridine-3-carboxylate
CID 11695373
diethyl 2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 13586540
dimethyl 2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 19589496
dimethyl 2,6-dimethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 20068869
Diethyl 1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4-oxopyridine-3,5-dicarboxylate
CID 21515590
3,5-Diethyl 1,4-dihydro-2,6-dimethyl-1-(4-nitrophenyl)-4-oxo-3,5-pyridinedicarboxylate
CID 21515602
2,6-dimethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 23325418
dimethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 70052529
diethyl 2-(acetyloxymethylsulfinylmethyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 70054129

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-ethoxy-2-oxoethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-ethoxy-2-oxoethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 22009032) is 3-O-ethyl 5-O-methyl 2-(2-ethoxy-2-oxoethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(2-ethoxy-2-oxoethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(2-ethoxy-2-oxoethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)CC1=C(C(=O)OCC)CC(C(=O)OC)=C(C)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(2-ethoxy-2-oxoethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is QJRFPKXTSQVAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O8/c1-5-30-19(24)12-18-17(21(26)31-6-2)11-16(20(25)29-4)13(3)22(18)14-7-9-15(10-8-14)23(27)28/h7-10H,5-6,11-12H2,1-4H3.
What are the key properties of 3-O-ethyl 5-O-methyl 2-(2-ethoxy-2-oxoethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-(2-ethoxy-2-oxoethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 432.43 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-(2-ethoxy-2-oxoethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 22009032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).