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

C22H25N3O4 — CID 10069259

IUPACdiethyl 4-(2-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1-n1ccnc1
InChIInChI=1S/C22H25N3O4/c1-5-28-21(26)18-14(3)24-15(4)19(22(27)29-6-2)20(18)16-9-7-8-10-17(16)25-12-11-23-13-25/h7-13,20,24H,5-6H2,1-4H3
InChIKeyIAXPTLDWBGLFLQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.23
Rot. Bonds6

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

diethyl 4-(2-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10069259) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is diethyl 4-(2-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10069259
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Namediethyl 4-(2-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1-n1ccnc1
InChIInChI=1S/C22H25N3O4/c1-5-28-21(26)18-14(3)24-15(4)19(22(27)29-6-2)20(18)16-9-7-8-10-17(16)25-12-11-23-13-25/h7-13,20,24H,5-6H2,1-4H3
InChIKeyIAXPTLDWBGLFLQ-UHFFFAOYSA-N
XLogP3.23
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(2-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10069259) is diethyl 4-(2-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(2-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(2-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1-n1ccnc1.
What is the InChIKey of diethyl 4-(2-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is IAXPTLDWBGLFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-5-28-21(26)18-14(3)24-15(4)19(22(27)29-6-2)20(18)16-9-7-8-10-17(16)25-12-11-23-13-25/h7-13,20,24H,5-6H2,1-4H3.
What are the key properties of diethyl 4-(2-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(2-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10069259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).