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

C21H25NO4 — CID 54356682

IUPACdiethyl 2,6-dimethyl-4-(2-phenylethenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1C=Cc1ccccc1
InChIInChI=1S/C21H25NO4/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/h7-13,17-18H,5-6H2,1-4H3
InChIKeyUJPAOKAXEKZRNI-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.81
Rot. Bonds6

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

diethyl 2,6-dimethyl-4-(2-phenylethenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54356682) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-(2-phenylethenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-(2-phenylethenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54356682
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namediethyl 2,6-dimethyl-4-(2-phenylethenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1C=Cc1ccccc1
InChIInChI=1S/C21H25NO4/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/h7-13,17-18H,5-6H2,1-4H3
InChIKeyUJPAOKAXEKZRNI-UHFFFAOYSA-N
XLogP3.81
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-(2-phenylethenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-(2-phenylethenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54356682) is diethyl 2,6-dimethyl-4-(2-phenylethenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-(2-phenylethenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-(2-phenylethenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1C=Cc1ccccc1.
What is the InChIKey of diethyl 2,6-dimethyl-4-(2-phenylethenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UJPAOKAXEKZRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/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/h7-13,17-18H,5-6H2,1-4H3.
What are the key properties of diethyl 2,6-dimethyl-4-(2-phenylethenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-(2-phenylethenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-(2-phenylethenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54356682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).