diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate

C20H24N2O6 — CID 3995516

IUPACdiethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C(C)C)C=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O6/c1-5-27-19(23)16-11-21(13(3)4)12-17(20(24)28-6-2)18(16)14-8-7-9-15(10-14)22(25)26/h7-13,18H,5-6H2,1-4H3
InChIKeyITIBCWOMDIADOQ-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.30
Rot. Bonds7

About diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate

diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate (PubChem CID 3995516) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
PubChem CID3995516
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Namediethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C(C)C)C=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O6/c1-5-27-19(23)16-11-21(13(3)4)12-17(20(24)28-6-2)18(16)14-8-7-9-15(10-14)22(25)26/h7-13,18H,5-6H2,1-4H3
InChIKeyITIBCWOMDIADOQ-UHFFFAOYSA-N
XLogP3.30
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.30
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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Related Compounds

3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid
CID 23666616
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 1299724
diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
CID 70576892
bis(2,3-dihydroxypropyl) 1,2-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 70357869
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-[(E)-1-propanoyloxyprop-1-enyl]-4H-pyridine-3,5-dicarboxylate
CID 21437219
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate
CID 12529081
3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate
CID 70388043

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate (CID 3995516) is diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(C(C)C)C=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is ITIBCWOMDIADOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-5-27-19(23)16-11-21(13(3)4)12-17(20(24)28-6-2)18(16)14-8-7-9-15(10-14)22(25)26/h7-13,18H,5-6H2,1-4H3.
What are the key properties of diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 388.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 3995516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).