4-methyl-1-(oxan-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid

C17H16F3NO4 — CID 66584532

IUPAC4-methyl-1-(oxan-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)n(C2CCOCC2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H16F3NO4/c1-9-12-3-2-10(17(18,19)20)8-13(12)21(11-4-6-25-7-5-11)15(22)14(9)16(23)24/h2-3,8,11H,4-7H2,1H3,(H,23,24)
InChIKeyNZDIAFBEJUKQDG-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.38
Rot. Bonds2

About 4-methyl-1-(oxan-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid

4-methyl-1-(oxan-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 66584532) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is 4-methyl-1-(oxan-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(oxan-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID66584532
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Name4-methyl-1-(oxan-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)n(C2CCOCC2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H16F3NO4/c1-9-12-3-2-10(17(18,19)20)8-13(12)21(11-4-6-25-7-5-11)15(22)14(9)16(23)24/h2-3,8,11H,4-7H2,1H3,(H,23,24)
InChIKeyNZDIAFBEJUKQDG-UHFFFAOYSA-N
XLogP3.38
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(oxan-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(oxan-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid (CID 66584532) is 4-methyl-1-(oxan-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(oxan-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(oxan-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid is Cc1c(C(=O)O)c(=O)n(C2CCOCC2)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 4-methyl-1-(oxan-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is NZDIAFBEJUKQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4/c1-9-12-3-2-10(17(18,19)20)8-13(12)21(11-4-6-25-7-5-11)15(22)14(9)16(23)24/h2-3,8,11H,4-7H2,1H3,(H,23,24).
What are the key properties of 4-methyl-1-(oxan-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid?
4-methyl-1-(oxan-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 355.31 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(oxan-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 66584532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).