methyl 6-iodo-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate

C36H27F6IN6O5 — CID 159168767

IUPACmethyl 6-iodo-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
SMILESCOC(=O)c1cc(-c2cncn2C)nc2cc(C(F)(F)F)c(I)cc12.COCC#Cc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F
InChIInChI=1S/C20H16F3N3O3.C16H11F3IN3O2/c1-26-11-24-10-18(26)17-8-14(19(27)29-3)13-7-12(5-4-6-28-2)15(20(21,22)23)9-16(13)25-17;1-23-7-21-6-14(23)13-4-9(15(24)25-2)8-3-11(20)10(16(17,18)19)5-12(8)22-13/h7-11H,6H2,1-3H3;3-7H,1-2H3
InChIKeyKLKLUQXFYGVHHI-UHFFFAOYSA-N
MW864.54 g/mol
LogP7.48
Rot. Bonds5

About methyl 6-iodo-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate

methyl 6-iodo-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate (PubChem CID 159168767) has the molecular formula C36H27F6IN6O5 and a molecular weight of 864.54 g/mol. Its IUPAC name is methyl 6-iodo-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-iodo-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
PubChem CID159168767
Molecular FormulaC36H27F6IN6O5
Molecular Weight864.54 g/mol
Exact Mass864.10
IUPAC Namemethyl 6-iodo-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
SMILESCOC(=O)c1cc(-c2cncn2C)nc2cc(C(F)(F)F)c(I)cc12.COCC#Cc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F
InChIInChI=1S/C20H16F3N3O3.C16H11F3IN3O2/c1-26-11-24-10-18(26)17-8-14(19(27)29-3)13-7-12(5-4-6-28-2)15(20(21,22)23)9-16(13)25-17;1-23-7-21-6-14(23)13-4-9(15(24)25-2)8-3-11(20)10(16(17,18)19)5-12(8)22-13/h7-11H,6H2,1-3H3;3-7H,1-2H3
InChIKeyKLKLUQXFYGVHHI-UHFFFAOYSA-N
XLogP7.48
TPSA123.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.54
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 6-iodo-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-iodo-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
The IUPAC name of methyl 6-iodo-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate (CID 159168767) is methyl 6-iodo-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate.
What is the SMILES notation for methyl 6-iodo-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
The canonical SMILES for methyl 6-iodo-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate is COC(=O)c1cc(-c2cncn2C)nc2cc(C(F)(F)F)c(I)cc12.COCC#Cc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F.
What is the InChIKey of methyl 6-iodo-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
The InChIKey is KLKLUQXFYGVHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3.C16H11F3IN3O2/c1-26-11-24-10-18(26)17-8-14(19(27)29-3)13-7-12(5-4-6-28-2)15(20(21,22)23)9-16(13)25-17;1-23-7-21-6-14(23)13-4-9(15(24)25-2)8-3-11(20)10(16(17,18)19)5-12(8)22-13/h7-11H,6H2,1-3H3;3-7H,1-2H3.
What are the key properties of methyl 6-iodo-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
methyl 6-iodo-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate has a molecular weight of 864.54 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-iodo-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate is sourced from PubChem (CID 159168767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).