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

IUPAC6-(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
InChIInChI=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
InChIKeyUZFWDYJBQQMIEG-UHFFFAOYSA-N
MW744.66 g/mol
LogP8.26
Rot. Bonds7

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 Name6-(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 CID161234881
Molecular FormulaC37H26F6N8O3
Molecular Weight744.66 g/mol
Exact Mass744.20
IUPAC Name6-(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
InChIInChI=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
InChIKeyUZFWDYJBQQMIEG-UHFFFAOYSA-N
XLogP8.26
TPSA113.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.66
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).