diethyl 4-phenyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate

C22H20F3NO6S — CID 11420296

IUPACdiethyl 4-phenyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccccc2N(S(=O)(=O)C(F)(F)F)C1C(=O)OCC
InChIInChI=1S/C22H20F3NO6S/c1-3-31-20(27)18-17(14-10-6-5-7-11-14)15-12-8-9-13-16(15)26(19(18)21(28)32-4-2)33(29,30)22(23,24)25/h5-13,19H,3-4H2,1-2H3
InChIKeyVEOMFUWGJFGNNS-UHFFFAOYSA-N
MW483.46 g/mol
LogP3.65
Rot. Bonds6

About diethyl 4-phenyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate

diethyl 4-phenyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate (PubChem CID 11420296) has the molecular formula C22H20F3NO6S and a molecular weight of 483.46 g/mol. Its IUPAC name is diethyl 4-phenyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-phenyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate
PubChem CID11420296
Molecular FormulaC22H20F3NO6S
Molecular Weight483.46 g/mol
Exact Mass483.10
IUPAC Namediethyl 4-phenyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccccc2N(S(=O)(=O)C(F)(F)F)C1C(=O)OCC
InChIInChI=1S/C22H20F3NO6S/c1-3-31-20(27)18-17(14-10-6-5-7-11-14)15-12-8-9-13-16(15)26(19(18)21(28)32-4-2)33(29,30)22(23,24)25/h5-13,19H,3-4H2,1-2H3
InChIKeyVEOMFUWGJFGNNS-UHFFFAOYSA-N
XLogP3.65
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-phenyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate?
The IUPAC name of diethyl 4-phenyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate (CID 11420296) is diethyl 4-phenyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate.
What is the SMILES notation for diethyl 4-phenyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate?
The canonical SMILES for diethyl 4-phenyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate is CCOC(=O)C1=C(c2ccccc2)c2ccccc2N(S(=O)(=O)C(F)(F)F)C1C(=O)OCC.
What is the InChIKey of diethyl 4-phenyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate?
The InChIKey is VEOMFUWGJFGNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO6S/c1-3-31-20(27)18-17(14-10-6-5-7-11-14)15-12-8-9-13-16(15)26(19(18)21(28)32-4-2)33(29,30)22(23,24)25/h5-13,19H,3-4H2,1-2H3.
What are the key properties of diethyl 4-phenyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate?
diethyl 4-phenyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate has a molecular weight of 483.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-phenyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate is sourced from PubChem (CID 11420296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).