6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate

C39H38F6N6O5 — CID 160687719

IUPAC6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
SMILESCOCCCc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F.COCCCc1cc2c(C=O)cc(-c3cncn3C)nc2cc1C(F)(F)F
InChIInChI=1S/C20H20F3N3O3.C19H18F3N3O2/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;1-25-11-23-9-18(25)17-7-13(10-26)14-6-12(4-3-5-27-2)15(19(20,21)22)8-16(14)24-17/h7-11H,4-6H2,1-3H3;6-11H,3-5H2,1-2H3
InChIKeyROZIICJYTXEQIG-UHFFFAOYSA-N
MW784.76 g/mol
LogP8.07
Rot. Bonds12

About 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate

6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate (PubChem CID 160687719) has the molecular formula C39H38F6N6O5 and a molecular weight of 784.76 g/mol. Its IUPAC name is 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
PubChem CID160687719
Molecular FormulaC39H38F6N6O5
Molecular Weight784.76 g/mol
Exact Mass784.28
IUPAC Name6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
SMILESCOCCCc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F.COCCCc1cc2c(C=O)cc(-c3cncn3C)nc2cc1C(F)(F)F
InChIInChI=1S/C20H20F3N3O3.C19H18F3N3O2/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;1-25-11-23-9-18(25)17-7-13(10-26)14-6-12(4-3-5-27-2)15(19(20,21)22)8-16(14)24-17/h7-11H,4-6H2,1-3H3;6-11H,3-5H2,1-2H3
InChIKeyROZIICJYTXEQIG-UHFFFAOYSA-N
XLogP8.07
TPSA123.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.76
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(3-methoxypropyl)-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-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
The IUPAC name of 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate (CID 160687719) is 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate.
What is the SMILES notation for 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
The canonical SMILES for 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate is COCCCc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F.COCCCc1cc2c(C=O)cc(-c3cncn3C)nc2cc1C(F)(F)F.
What is the InChIKey of 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
The InChIKey is ROZIICJYTXEQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3.C19H18F3N3O2/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;1-25-11-23-9-18(25)17-7-13(10-26)14-6-12(4-3-5-27-2)15(19(20,21)22)8-16(14)24-17/h7-11H,4-6H2,1-3H3;6-11H,3-5H2,1-2H3.
What are the key properties of 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate has a molecular weight of 784.76 g/mol, XLogP of 8.07, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carbaldehyde;methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate is sourced from PubChem (CID 160687719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).