methyl 7-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-7-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylate

C32H24F5IN6O4 — CID 159384250

About methyl 7-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-7-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylate

methyl 7-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-7-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylate (PubChem CID 159384250) has the molecular formula C32H24F5IN6O4 and a molecular weight of 778.48 g/mol. Its IUPAC name is methyl 7-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-7-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylate.

Molecular Properties

• Compound Name: methyl 7-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-7-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylate
• PubChem CID: 159384250
• Molecular Formula: C32H24F5IN6O4
• Molecular Weight: 778.48 g/mol
• Exact Mass: 778.08
• IUPAC Name: methyl 7-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-7-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylate
• SMILES: COC(=O)c1cc(-c2cncn2C)nc2cc(C(F)(F)C(F)(F)F)ccc12.COC(=O)c1cc(-c2cncn2C)nc2cc(I)ccc12
• InChI: InChI=1S/C17H12F5N3O2.C15H12IN3O2/c1-25-8-23-7-14(25)13-6-11(15(26)27-2)10-4-3-9(5-12(10)24-13)16(18,19)17(20,21)22;1-19-8-17-7-14(19)13-6-11(15(20)21-2)10-4-3-9(16)5-12(10)18-13/h3-8H,1-2H3;3-8H,1-2H3
• InChIKey: LLHKRUJFGIGRGA-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 114.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.48
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-7-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylate?

The IUPAC name of methyl 7-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-7-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylate (CID 159384250) is methyl 7-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-7-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylate.

What is the SMILES notation for methyl 7-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-7-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylate?

The canonical SMILES for methyl 7-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-7-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylate is COC(=O)c1cc(-c2cncn2C)nc2cc(C(F)(F)C(F)(F)F)ccc12.COC(=O)c1cc(-c2cncn2C)nc2cc(I)ccc12.

What is the InChIKey of methyl 7-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-7-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylate?

The InChIKey is LLHKRUJFGIGRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N3O2.C15H12IN3O2/c1-25-8-23-7-14(25)13-6-11(15(26)27-2)10-4-3-9(5-12(10)24-13)16(18,19)17(20,21)22;1-19-8-17-7-14(19)13-6-11(15(20)21-2)10-4-3-9(16)5-12(10)18-13/h3-8H,1-2H3;3-8H,1-2H3.

What are the key properties of methyl 7-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-7-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylate?

methyl 7-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-7-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylate has a molecular weight of 778.48 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-7-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylate is sourced from PubChem (CID 159384250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).