Dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C₁₉H₂₂FNO₄ — CID 54393619

About Dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

Dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54393619) has the molecular formula C₁₉H₂₂FNO₄ and a molecular weight of 347.39 g/mol. Its IUPAC name is dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: Dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54393619
• Molecular Formula: C₁₉H₂₂FNO₄
• Molecular Weight: 347.39 g/mol
• Exact Mass: 347.15
• IUPAC Name: dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCC1=NC(CC)=C(C(=O)OC)C(c2cccc(F)c2)C1C(=O)OC
• InChI: InChI=1S/C19H22FNO4/c1-5-13-16(18(22)24-3)15(11-8-7-9-12(20)10-11)17(19(23)25-4)14(6-2)21-13/h7-10,15-16H,5-6H2,1-4H3
• InChIKey: VIJQOMLBEMTVMB-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.39
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of Dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54393619) is dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for Dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for Dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCC1=NC(CC)=C(C(=O)OC)C(c2cccc(F)c2)C1C(=O)OC.

What is the InChIKey of Dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is VIJQOMLBEMTVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO4/c1-5-13-16(18(22)24-3)15(11-8-7-9-12(20)10-11)17(19(23)25-4)14(6-2)21-13/h7-10,15-16H,5-6H2,1-4H3.

What are the key properties of Dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

Dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 347.39 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54393619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54393619 — identifiers, structure, computed properties (public domain)

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