diethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C24H27N3O4 — CID 70043016

IUPACdiethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(C=Cn2ccnc2)c1
InChIInChI=1S/C24H27N3O4/c1-5-30-23(28)20-16(3)26-17(4)21(24(29)31-6-2)22(20)19-9-7-8-18(14-19)10-12-27-13-11-25-15-27/h7-15,22,26H,5-6H2,1-4H3
InChIKeyGEFWKAHLBZGBCZ-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.87
Rot. Bonds7

About diethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70043016) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is diethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70043016
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namediethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(C=Cn2ccnc2)c1
InChIInChI=1S/C24H27N3O4/c1-5-30-23(28)20-16(3)26-17(4)21(24(29)31-6-2)22(20)19-9-7-8-18(14-19)10-12-27-13-11-25-15-27/h7-15,22,26H,5-6H2,1-4H3
InChIKeyGEFWKAHLBZGBCZ-UHFFFAOYSA-N
XLogP3.87
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze diethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;hydrate
CID 139615122
diethyl 4-(3-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1203062
5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67842697
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634
5-O-ethyl 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15270288
5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67842758
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042518
[(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-5-(3-imidazol-1-ylpropylcarbamoyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 22949178
diethyl 2-formyl-4-(3-hydroxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13469468
3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19734465
3-O-hexa-2,4-dienyl 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 72740560
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70043016) is diethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(C=Cn2ccnc2)c1.
What is the InChIKey of diethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is GEFWKAHLBZGBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-5-30-23(28)20-16(3)26-17(4)21(24(29)31-6-2)22(20)19-9-7-8-18(14-19)10-12-27-13-11-25-15-27/h7-15,22,26H,5-6H2,1-4H3.
What are the key properties of diethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 421.50 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70043016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).