diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

C21H23NO4 — CID 101024758

IUPACdiethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C#Cc1ccccc1
InChIInChI=1S/C21H23NO4/c1-5-25-20(23)18-14(3)22-15(4)19(21(24)26-6-2)17(18)13-12-16-10-8-7-9-11-16/h7-11,17,22H,5-6H2,1-4H3
InChIKeyYRNIPYVPQNLROW-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.93
Rot. Bonds4

About diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 101024758) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID101024758
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namediethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C#Cc1ccccc1
InChIInChI=1S/C21H23NO4/c1-5-25-20(23)18-14(3)22-15(4)19(21(24)26-6-2)17(18)13-12-16-10-8-7-9-11-16/h7-11,17,22H,5-6H2,1-4H3
InChIKeyYRNIPYVPQNLROW-UHFFFAOYSA-N
XLogP2.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10648294
3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 100918509
5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10575245
3-O-benzyl 5-O-ethyl 2-cyclohexyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11799044
3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10743704
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
CID 91927684
diethyl 4-benzhydryl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13001830
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
ethyl 5-ethyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 170528717
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid
CID 67112658
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 101024758) is diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C#Cc1ccccc1.
What is the InChIKey of diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YRNIPYVPQNLROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-5-25-20(23)18-14(3)22-15(4)19(21(24)26-6-2)17(18)13-12-16-10-8-7-9-11-16/h7-11,17,22H,5-6H2,1-4H3.
What are the key properties of diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 101024758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).