diethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

C26H28N2O8 — CID 71552873

IUPACdiethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H28N2O8/c1-5-35-25(29)20-15-27(14-17-10-11-22(33-3)23(12-17)34-4)16-21(26(30)36-6-2)24(20)18-8-7-9-19(13-18)28(31)32/h7-13,15-16,24H,5-6,14H2,1-4H3
InChIKeyLGVAHROYOHSZDL-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.11
Rot. Bonds10

About diethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

diethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 71552873) has the molecular formula C26H28N2O8 and a molecular weight of 496.52 g/mol. Its IUPAC name is diethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID71552873
Molecular FormulaC26H28N2O8
Molecular Weight496.52 g/mol
Exact Mass496.18
IUPAC Namediethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H28N2O8/c1-5-35-25(29)20-15-27(14-17-10-11-22(33-3)23(12-17)34-4)16-21(26(30)36-6-2)24(20)18-8-7-9-19(13-18)28(31)32/h7-13,15-16,24H,5-6,14H2,1-4H3
InChIKeyLGVAHROYOHSZDL-UHFFFAOYSA-N
XLogP4.11
TPSA117.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze diethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 71552873) is diethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is LGVAHROYOHSZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O8/c1-5-35-25(29)20-15-27(14-17-10-11-22(33-3)23(12-17)34-4)16-21(26(30)36-6-2)24(20)18-8-7-9-19(13-18)28(31)32/h7-13,15-16,24H,5-6,14H2,1-4H3.
What are the key properties of diethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 496.52 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 71552873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).