methyl 6-(methoxymethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate

C18H16F3N3O3 — CID 71192102

IUPACmethyl 6-(methoxymethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
SMILESCOCc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F
InChIInChI=1S/C18H16F3N3O3/c1-24-9-22-7-16(24)15-5-12(17(25)27-3)11-4-10(8-26-2)13(18(19,20)21)6-14(11)23-15/h4-7,9H,8H2,1-3H3
InChIKeyUGDYCCJEEWROGE-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.59
Rot. Bonds4

About methyl 6-(methoxymethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate

methyl 6-(methoxymethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate (PubChem CID 71192102) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is methyl 6-(methoxymethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(methoxymethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
PubChem CID71192102
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Namemethyl 6-(methoxymethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
SMILESCOCc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F
InChIInChI=1S/C18H16F3N3O3/c1-24-9-22-7-16(24)15-5-12(17(25)27-3)11-4-10(8-26-2)13(18(19,20)21)6-14(11)23-15/h4-7,9H,8H2,1-3H3
InChIKeyUGDYCCJEEWROGE-UHFFFAOYSA-N
XLogP3.59
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(methoxymethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
The IUPAC name of methyl 6-(methoxymethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate (CID 71192102) is methyl 6-(methoxymethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate.
What is the SMILES notation for methyl 6-(methoxymethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
The canonical SMILES for methyl 6-(methoxymethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate is COCc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F.
What is the InChIKey of methyl 6-(methoxymethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
The InChIKey is UGDYCCJEEWROGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-24-9-22-7-16(24)15-5-12(17(25)27-3)11-4-10(8-26-2)13(18(19,20)21)6-14(11)23-15/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 6-(methoxymethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
methyl 6-(methoxymethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate has a molecular weight of 379.34 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(methoxymethyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate is sourced from PubChem (CID 71192102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).