dimethyl 1-methyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4,4-dicarboxylate

C15H14F3NO5 — CID 175686979

IUPACdimethyl 1-methyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(=O)N(C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C15H14F3NO5/c1-19-10-5-4-8(15(16,17)18)6-9(10)14(7-11(19)20,12(21)23-2)13(22)24-3/h4-6H,7H2,1-3H3
InChIKeyVBTINRDMWSLVOW-UHFFFAOYSA-N
MW345.27 g/mol
LogP1.66
Rot. Bonds2

About dimethyl 1-methyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4,4-dicarboxylate

dimethyl 1-methyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4,4-dicarboxylate (PubChem CID 175686979) has the molecular formula C15H14F3NO5 and a molecular weight of 345.27 g/mol. Its IUPAC name is dimethyl 1-methyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4,4-dicarboxylate
PubChem CID175686979
Molecular FormulaC15H14F3NO5
Molecular Weight345.27 g/mol
Exact Mass345.08
IUPAC Namedimethyl 1-methyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(=O)N(C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C15H14F3NO5/c1-19-10-5-4-8(15(16,17)18)6-9(10)14(7-11(19)20,12(21)23-2)13(22)24-3/h4-6H,7H2,1-3H3
InChIKeyVBTINRDMWSLVOW-UHFFFAOYSA-N
XLogP1.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4,4-dicarboxylate?
The IUPAC name of dimethyl 1-methyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4,4-dicarboxylate (CID 175686979) is dimethyl 1-methyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-methyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4,4-dicarboxylate?
The canonical SMILES for dimethyl 1-methyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)CC(=O)N(C)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of dimethyl 1-methyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4,4-dicarboxylate?
The InChIKey is VBTINRDMWSLVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO5/c1-19-10-5-4-8(15(16,17)18)6-9(10)14(7-11(19)20,12(21)23-2)13(22)24-3/h4-6H,7H2,1-3H3.
What are the key properties of dimethyl 1-methyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4,4-dicarboxylate?
dimethyl 1-methyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4,4-dicarboxylate has a molecular weight of 345.27 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4,4-dicarboxylate is sourced from PubChem (CID 175686979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).