methyl 6-[(E)-2-isocyanoethenyl]-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate

C19H13F3N4O2 — CID 20753081

IUPACmethyl 6-[(E)-2-isocyanoethenyl]-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
SMILES[C-]#[N+]/C=C/c1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F
InChIInChI=1S/C19H13F3N4O2/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/h4-10H,2-3H3/b5-4+
InChIKeyFGTXJUXLICBYTB-SNAWJCMRSA-N
MW386.33 g/mol
LogP4.33
Rot. Bonds3

About methyl 6-[(E)-2-isocyanoethenyl]-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate

methyl 6-[(E)-2-isocyanoethenyl]-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate (PubChem CID 20753081) has the molecular formula C19H13F3N4O2 and a molecular weight of 386.33 g/mol. Its IUPAC name is methyl 6-[(E)-2-isocyanoethenyl]-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(E)-2-isocyanoethenyl]-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
PubChem CID20753081
Molecular FormulaC19H13F3N4O2
Molecular Weight386.33 g/mol
Exact Mass386.10
IUPAC Namemethyl 6-[(E)-2-isocyanoethenyl]-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
SMILES[C-]#[N+]/C=C/c1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F
InChIInChI=1S/C19H13F3N4O2/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/h4-10H,2-3H3/b5-4+
InChIKeyFGTXJUXLICBYTB-SNAWJCMRSA-N
XLogP4.33
TPSA61.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(E)-2-isocyanoethenyl]-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
The IUPAC name of methyl 6-[(E)-2-isocyanoethenyl]-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate (CID 20753081) is methyl 6-[(E)-2-isocyanoethenyl]-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate.
What is the SMILES notation for methyl 6-[(E)-2-isocyanoethenyl]-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
The canonical SMILES for methyl 6-[(E)-2-isocyanoethenyl]-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate is [C-]#[N+]/C=C/c1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F.
What is the InChIKey of methyl 6-[(E)-2-isocyanoethenyl]-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
The InChIKey is FGTXJUXLICBYTB-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H13F3N4O2/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/h4-10H,2-3H3/b5-4+.
What are the key properties of methyl 6-[(E)-2-isocyanoethenyl]-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
methyl 6-[(E)-2-isocyanoethenyl]-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate has a molecular weight of 386.33 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(E)-2-isocyanoethenyl]-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate is sourced from PubChem (CID 20753081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).