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

C20H25NO4 — CID 78423195

IUPACdiethyl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccc(C)cc1
InChIInChI=1S/C20H25NO4/c1-6-24-19(22)16-13(4)21-14(5)17(20(23)25-7-2)18(16)15-10-8-12(3)9-11-15/h8-11,16,18H,6-7H2,1-5H3
InChIKeyXSBVNCUYFCEQEE-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.57
Rot. Bonds5

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

diethyl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 78423195) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID78423195
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namediethyl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccc(C)cc1
InChIInChI=1S/C20H25NO4/c1-6-24-19(22)16-13(4)21-14(5)17(20(23)25-7-2)18(16)15-10-8-12(3)9-11-15/h8-11,16,18H,6-7H2,1-5H3
InChIKeyXSBVNCUYFCEQEE-UHFFFAOYSA-N
XLogP3.57
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.57
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-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 78423195) is diethyl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccc(C)cc1.
What is the InChIKey of diethyl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XSBVNCUYFCEQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-6-24-19(22)16-13(4)21-14(5)17(20(23)25-7-2)18(16)15-10-8-12(3)9-11-15/h8-11,16,18H,6-7H2,1-5H3.
What are the key properties of diethyl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.57, 5 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-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 78423195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).