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

C20H16F3N3O3 — CID 20753082

IUPACmethyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
SMILESCOCC#Cc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F
InChIInChI=1S/C20H16F3N3O3/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/h7-11H,6H2,1-3H3
InChIKeyVVWPARUHYBXXMW-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.44
Rot. Bonds3

About methyl 6-(3-methoxyprop-1-ynyl)-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 20753082) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
PubChem CID20753082
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Namemethyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
SMILESCOCC#Cc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F
InChIInChI=1S/C20H16F3N3O3/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/h7-11H,6H2,1-3H3
InChIKeyVVWPARUHYBXXMW-UHFFFAOYSA-N
XLogP3.44
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
The IUPAC name of methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate (CID 20753082) is methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate.
What is the SMILES notation for methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
The canonical SMILES for methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate is COCC#Cc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F.
What is the InChIKey of methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
The InChIKey is VVWPARUHYBXXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/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/h7-11H,6H2,1-3H3.
What are the key properties of methyl 6-(3-methoxyprop-1-ynyl)-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 403.36 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate is sourced from PubChem (CID 20753082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).