2-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate

C21H17F4NO6S — CID 11443160

IUPAC2-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1C(C(=O)OC)=C(c2ccc(F)cc2)c2ccccc2N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H17F4NO6S/c1-3-32-20(28)18-17(19(27)31-2)16(12-8-10-13(22)11-9-12)14-6-4-5-7-15(14)26(18)33(29,30)21(23,24)25/h4-11,18H,3H2,1-2H3
InChIKeyIEBRDQLLOTVAFY-UHFFFAOYSA-N
MW487.43 g/mol
LogP3.40
Rot. Bonds5

About 2-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate

2-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate (PubChem CID 11443160) has the molecular formula C21H17F4NO6S and a molecular weight of 487.43 g/mol. Its IUPAC name is 2-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate
PubChem CID11443160
Molecular FormulaC21H17F4NO6S
Molecular Weight487.43 g/mol
Exact Mass487.07
IUPAC Name2-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1C(C(=O)OC)=C(c2ccc(F)cc2)c2ccccc2N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H17F4NO6S/c1-3-32-20(28)18-17(19(27)31-2)16(12-8-10-13(22)11-9-12)14-6-4-5-7-15(14)26(18)33(29,30)21(23,24)25/h4-11,18H,3H2,1-2H3
InChIKeyIEBRDQLLOTVAFY-UHFFFAOYSA-N
XLogP3.40
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate?
The IUPAC name of 2-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate (CID 11443160) is 2-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate?
The canonical SMILES for 2-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate is CCOC(=O)C1C(C(=O)OC)=C(c2ccc(F)cc2)c2ccccc2N1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate?
The InChIKey is IEBRDQLLOTVAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4NO6S/c1-3-32-20(28)18-17(19(27)31-2)16(12-8-10-13(22)11-9-12)14-6-4-5-7-15(14)26(18)33(29,30)21(23,24)25/h4-11,18H,3H2,1-2H3.
What are the key properties of 2-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate?
2-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate has a molecular weight of 487.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate is sourced from PubChem (CID 11443160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).