diethyl 4-(5-cyano-1-benzofuran-2-yl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

C28H24F3N3O5 — CID 91410311

About diethyl 4-(5-cyano-1-benzofuran-2-yl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(5-cyano-1-benzofuran-2-yl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 91410311) has the molecular formula C28H24F3N3O5 and a molecular weight of 539.51 g/mol. Its IUPAC name is diethyl 4-(5-cyano-1-benzofuran-2-yl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 4-(5-cyano-1-benzofuran-2-yl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 91410311
• Molecular Formula: C28H24F3N3O5
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.17
• IUPAC Name: diethyl 4-(5-cyano-1-benzofuran-2-yl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: [H]/N=C1\C(C(=O)OCC)C(c2cc3cc(C#N)ccc3o2)C(C(=O)OCC)=C(C)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H24F3N3O5/c1-4-37-26(35)22-15(3)34(19-8-6-7-18(13-19)28(29,30)31)25(33)24(27(36)38-5-2)23(22)21-12-17-11-16(14-32)9-10-20(17)39-21/h6-13,23-24,33H,4-5H2,1-3H3/b33-25+
• InChIKey: OCIYRJARMPIBCJ-INKHBPHZSA-N
• XLogP: 5.92
• TPSA: 116.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(5-cyano-1-benzofuran-2-yl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of diethyl 4-(5-cyano-1-benzofuran-2-yl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 91410311) is diethyl 4-(5-cyano-1-benzofuran-2-yl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for diethyl 4-(5-cyano-1-benzofuran-2-yl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for diethyl 4-(5-cyano-1-benzofuran-2-yl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is [H]/N=C1\C(C(=O)OCC)C(c2cc3cc(C#N)ccc3o2)C(C(=O)OCC)=C(C)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of diethyl 4-(5-cyano-1-benzofuran-2-yl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is OCIYRJARMPIBCJ-INKHBPHZSA-N. The full InChI is InChI=1S/C28H24F3N3O5/c1-4-37-26(35)22-15(3)34(19-8-6-7-18(13-19)28(29,30)31)25(33)24(27(36)38-5-2)23(22)21-12-17-11-16(14-32)9-10-20(17)39-21/h6-13,23-24,33H,4-5H2,1-3H3/b33-25+.

What are the key properties of diethyl 4-(5-cyano-1-benzofuran-2-yl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?

diethyl 4-(5-cyano-1-benzofuran-2-yl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 539.51 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 4-(5-cyano-1-benzofuran-2-yl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91410311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).