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

C26H26ClNO4 — CID 5379597

IUPACdiethyl 2-(4-chlorophenyl)-6-methyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=C(C(=O)OCC)C1/C=C/c1ccccc1
InChIInChI=1S/C26H26ClNO4/c1-4-31-25(29)22-17(3)28-24(19-12-14-20(27)15-13-19)23(26(30)32-5-2)21(22)16-11-18-9-7-6-8-10-18/h6-16,21,28H,4-5H2,1-3H3/b16-11+
InChIKeyXECRKRXFIXIWJW-LFIBNONCSA-N
MW451.95 g/mol
LogP5.38
Rot. Bonds7

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

diethyl 2-(4-chlorophenyl)-6-methyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 5379597) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is diethyl 2-(4-chlorophenyl)-6-methyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(4-chlorophenyl)-6-methyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID5379597
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Namediethyl 2-(4-chlorophenyl)-6-methyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=C(C(=O)OCC)C1/C=C/c1ccccc1
InChIInChI=1S/C26H26ClNO4/c1-4-31-25(29)22-17(3)28-24(19-12-14-20(27)15-13-19)23(26(30)32-5-2)21(22)16-11-18-9-7-6-8-10-18/h6-16,21,28H,4-5H2,1-3H3/b16-11+
InChIKeyXECRKRXFIXIWJW-LFIBNONCSA-N
XLogP5.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949286
ethyl 3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrole-4-carboxylate
CID 101371685
ethyl 2,4-diphenyl-1,4-dihydroquinoline-3-carboxylate
CID 25136014
diethyl 4-(2-benzofuran-1-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67113712
diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10622571
5-ethoxycarbonyl-4-[2-(furan-3-yl)ethenyl]-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 70346955
ethyl 4-methyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15011883
ethyl 4-ethyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166450039
ethyl 4-(3-chlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3787976
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
CID 91927684
ethyl (7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1188374
ethyl 2-butyl-6-(4-chlorophenyl)-4-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 10314866

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-chlorophenyl)-6-methyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(4-chlorophenyl)-6-methyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 5379597) is diethyl 2-(4-chlorophenyl)-6-methyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(4-chlorophenyl)-6-methyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(4-chlorophenyl)-6-methyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=C(C(=O)OCC)C1/C=C/c1ccccc1.
What is the InChIKey of diethyl 2-(4-chlorophenyl)-6-methyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XECRKRXFIXIWJW-LFIBNONCSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-4-31-25(29)22-17(3)28-24(19-12-14-20(27)15-13-19)23(26(30)32-5-2)21(22)16-11-18-9-7-6-8-10-18/h6-16,21,28H,4-5H2,1-3H3/b16-11+.
What are the key properties of diethyl 2-(4-chlorophenyl)-6-methyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-(4-chlorophenyl)-6-methyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 451.95 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-chlorophenyl)-6-methyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 5379597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).