6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(2-isocyanoethenyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate

C₃₇H₂₆F₆N₈O₃ — CID 161234881

About 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(2-isocyanoethenyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate

6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(2-isocyanoethenyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate (PubChem CID 161234881) has the molecular formula C₃₇H₂₆F₆N₈O₃ and a molecular weight of 744.66 g/mol. Its IUPAC name is 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(2-isocyanoethenyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate.

Molecular Properties

• Compound Name: 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(2-isocyanoethenyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
• PubChem CID: 161234881
• Molecular Formula: C₃₇H₂₆F₆N₈O₃
• Molecular Weight: 744.66 g/mol
• Exact Mass: 744.20
• IUPAC Name: 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(2-isocyanoethenyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
• SMILES: [C-]#[N+]C=Cc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F.[C-]#[N+]CCc1cc2c(C=O)cc(-c3cncn3C)nc2cc1C(F)(F)F
• InChI: InChI=1S/C19H13F3N4O2.C18H13F3N4O/c1-23-5-4-11-6-12-13(18(27)28-3)7-16(17-9-24-10-26(17)2)25-15(12)8-14(11)19(20,21)22;1-22-4-3-11-5-13-12(9-26)6-16(17-8-23-10-25(17)2)24-15(13)7-14(11)18(19,20)21/h4-10H,2-3H3;5-10H,3-4H2,2H3
• InChIKey: UZFWDYJBQQMIEG-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 113.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.66
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(2-isocyanoethenyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?

The IUPAC name of 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(2-isocyanoethenyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate (CID 161234881) is 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(2-isocyanoethenyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate.

What is the SMILES notation for 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(2-isocyanoethenyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?

The canonical SMILES for 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(2-isocyanoethenyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate is [C-]#[N+]C=Cc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F.[C-]#[N+]CCc1cc2c(C=O)cc(-c3cncn3C)nc2cc1C(F)(F)F.

What is the InChIKey of 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(2-isocyanoethenyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?

The InChIKey is UZFWDYJBQQMIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2.C18H13F3N4O/c1-23-5-4-11-6-12-13(18(27)28-3)7-16(17-9-24-10-26(17)2)25-15(12)8-14(11)19(20,21)22;1-22-4-3-11-5-13-12(9-26)6-16(17-8-23-10-25(17)2)24-15(13)7-14(11)18(19,20)21/h4-10H,2-3H3;5-10H,3-4H2,2H3.

What are the key properties of 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(2-isocyanoethenyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?

6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(2-isocyanoethenyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate has a molecular weight of 744.66 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(2-isocyanoethenyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate is sourced from PubChem (CID 161234881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161234881 — identifiers, structure, computed properties (public domain)

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