diethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

C26H28N2O4 — CID 10836492

IUPACdiethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1/C=C/c1ccc(N)cc1
InChIInChI=1S/C26H28N2O4/c1-4-31-25(29)22-17(3)28-24(19-9-7-6-8-10-19)23(26(30)32-5-2)21(22)16-13-18-11-14-20(27)15-12-18/h6-16,21,28H,4-5,27H2,1-3H3/b16-13+
InChIKeyNKLUEMVQUKVGAP-DTQAZKPQSA-N
MW432.52 g/mol
LogP4.31
Rot. Bonds7

About diethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10836492) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is diethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10836492
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Namediethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1/C=C/c1ccc(N)cc1
InChIInChI=1S/C26H28N2O4/c1-4-31-25(29)22-17(3)28-24(19-9-7-6-8-10-19)23(26(30)32-5-2)21(22)16-13-18-11-14-20(27)15-12-18/h6-16,21,28H,4-5,27H2,1-3H3/b16-13+
InChIKeyNKLUEMVQUKVGAP-DTQAZKPQSA-N
XLogP4.31
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Mrs1097
CID 9953766
Diethyl 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 210905
3,5-Diethyl 4-[4-(dimethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1116133
1,4-Dihydropyridine, 3-carbenzyloxy-5-carbethoxy-6-methyl-2-phenyl-4-2-(p-nitrostyrenyl)-
CID 5368229
3,5-Dimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 653396
Diethyl 2-methyl-4-[2-(3-methylphenyl)ethynyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10717473
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(p-aminophenyl)-2,6-dimethyl-, diethyl ester
CID 210878
3,5-Pyridinedicarboxylic acid, 4-(4-(acetylamino)phenyl)-1,4-dihydro-2,6-dimethyl-, dimethyl ester
CID 356261
Dimethyl 2-(4-fluorophenyl)-6-methyl-4-(4-toluidino)-3,5-cyclohexadiene-1,3-dicarboxylate
CID 3384009
3-O-benzyl 5-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10506248
Diethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10549773
2-Methyl-4-[(E)-2-(4-nitro-phenyl)-vinyl]-6-phenyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester
CID 10600124

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10836492) is diethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1/C=C/c1ccc(N)cc1.
What is the InChIKey of diethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NKLUEMVQUKVGAP-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-4-31-25(29)22-17(3)28-24(19-9-7-6-8-10-19)23(26(30)32-5-2)21(22)16-13-18-11-14-20(27)15-12-18/h6-16,21,28H,4-5,27H2,1-3H3/b16-13+.
What are the key properties of diethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 432.52 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10836492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).