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

C28H24F3N3O5 — CID 91182475

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

diethyl 2-imino-4-(5-isocyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 91182475) has the molecular formula C28H24F3N3O5 and a molecular weight of 539.51 g/mol. Its IUPAC name is diethyl 2-imino-4-(5-isocyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2-imino-4-(5-isocyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 91182475
• Molecular Formula: C28H24F3N3O5
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.17
• IUPAC Name: diethyl 2-imino-4-(5-isocyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: [H]/N=C1\C(C(=O)OCC)C(c2cc3cc([N+]#[C-])ccc3o2)C(C(=O)OCC)=C(C)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H24F3N3O5/c1-5-37-26(35)22-15(3)34(19-9-7-8-17(14-19)28(29,30)31)25(32)24(27(36)38-6-2)23(22)21-13-16-12-18(33-4)10-11-20(16)39-21/h7-14,23-24,32H,5-6H2,1-3H3/b32-25+
• InChIKey: WPILEKHIZTWLMV-WGPBWIAQSA-N
• XLogP: 6.60
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of diethyl 2-imino-4-(5-isocyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 91182475) is diethyl 2-imino-4-(5-isocyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

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

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

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

The InChIKey is WPILEKHIZTWLMV-WGPBWIAQSA-N. The full InChI is InChI=1S/C28H24F3N3O5/c1-5-37-26(35)22-15(3)34(19-9-7-8-17(14-19)28(29,30)31)25(32)24(27(36)38-6-2)23(22)21-13-16-12-18(33-4)10-11-20(16)39-21/h7-14,23-24,32H,5-6H2,1-3H3/b32-25+.

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

diethyl 2-imino-4-(5-isocyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 539.51 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-imino-4-(5-isocyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91182475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).