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

C26H27ClN2O6 — CID 67932558

IUPAC3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CCC(Cl)c2ccccc2)N(c2cccc([N+](=O)[O-])c2)C(C)=C(C(=O)OC)C1
InChIInChI=1S/C26H27ClN2O6/c1-4-35-26(31)22-16-21(25(30)34-3)17(2)28(19-11-8-12-20(15-19)29(32)33)24(22)14-13-23(27)18-9-6-5-7-10-18/h5-12,15,23H,4,13-14,16H2,1-3H3
InChIKeyOVYPUYOYYBYVFK-UHFFFAOYSA-N
MW498.96 g/mol
LogP5.83
Rot. Bonds9

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

3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 67932558) has the molecular formula C26H27ClN2O6 and a molecular weight of 498.96 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID67932558
Molecular FormulaC26H27ClN2O6
Molecular Weight498.96 g/mol
Exact Mass498.16
IUPAC Name3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CCC(Cl)c2ccccc2)N(c2cccc([N+](=O)[O-])c2)C(C)=C(C(=O)OC)C1
InChIInChI=1S/C26H27ClN2O6/c1-4-35-26(31)22-16-21(25(30)34-3)17(2)28(19-11-8-12-20(15-19)29(32)33)24(22)14-13-23(27)18-9-6-5-7-10-18/h5-12,15,23H,4,13-14,16H2,1-3H3
InChIKeyOVYPUYOYYBYVFK-UHFFFAOYSA-N
XLogP5.83
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.96
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid
CID 18360780
3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980432
ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 19980516
[5-ethoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate
CID 70494767
ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
CID 139830158
ethyl 5-amino-5-(3-nitrophenyl)pentanoate
CID 82367096
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
CID 12506435
1,3-dinitrobenzene;methyl benzoate
CID 174443884
ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate
CID 102441700
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate
CID 54208545

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 67932558) is 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CCC(Cl)c2ccccc2)N(c2cccc([N+](=O)[O-])c2)C(C)=C(C(=O)OC)C1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is OVYPUYOYYBYVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O6/c1-4-35-26(31)22-16-21(25(30)34-3)17(2)28(19-11-8-12-20(15-19)29(32)33)24(22)14-13-23(27)18-9-6-5-7-10-18/h5-12,15,23H,4,13-14,16H2,1-3H3.
What are the key properties of 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 498.96 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 67932558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).