diethyl 2-methyl-6-(4-nitrophenyl)-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C26H26N2O6 — CID 5364053

IUPACdiethyl 2-methyl-6-(4-nitrophenyl)-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccc([N+](=O)[O-])cc2)=C(C(=O)OCC)C1/C=C/c1ccccc1
InChIInChI=1S/C26H26N2O6/c1-4-33-25(29)22-17(3)27-24(19-12-14-20(15-13-19)28(31)32)23(26(30)34-5-2)21(22)16-11-18-9-7-6-8-10-18/h6-16,21,27H,4-5H2,1-3H3/b16-11+
InChIKeyUHNXPROUWPOMIE-LFIBNONCSA-N
MW462.50 g/mol
LogP4.64
Rot. Bonds8

About diethyl 2-methyl-6-(4-nitrophenyl)-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-methyl-6-(4-nitrophenyl)-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 5364053) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is diethyl 2-methyl-6-(4-nitrophenyl)-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-6-(4-nitrophenyl)-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID5364053
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Namediethyl 2-methyl-6-(4-nitrophenyl)-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccc([N+](=O)[O-])cc2)=C(C(=O)OCC)C1/C=C/c1ccccc1
InChIInChI=1S/C26H26N2O6/c1-4-33-25(29)22-17(3)27-24(19-12-14-20(15-13-19)28(31)32)23(26(30)34-5-2)21(22)16-11-18-9-7-6-8-10-18/h6-16,21,27H,4-5H2,1-3H3/b16-11+
InChIKeyUHNXPROUWPOMIE-LFIBNONCSA-N
XLogP4.64
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
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 2-methyl-6-(4-nitrophenyl)-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-methyl-6-(4-nitrophenyl)-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 5364053) is diethyl 2-methyl-6-(4-nitrophenyl)-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-6-(4-nitrophenyl)-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-6-(4-nitrophenyl)-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(c2ccc([N+](=O)[O-])cc2)=C(C(=O)OCC)C1/C=C/c1ccccc1.
What is the InChIKey of diethyl 2-methyl-6-(4-nitrophenyl)-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UHNXPROUWPOMIE-LFIBNONCSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-4-33-25(29)22-17(3)27-24(19-12-14-20(15-13-19)28(31)32)23(26(30)34-5-2)21(22)16-11-18-9-7-6-8-10-18/h6-16,21,27H,4-5H2,1-3H3/b16-11+.
What are the key properties of diethyl 2-methyl-6-(4-nitrophenyl)-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-methyl-6-(4-nitrophenyl)-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 462.50 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-6-(4-nitrophenyl)-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 5364053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).