6-chloro-2-propan-2-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid

C21H17ClF3NO3 — CID 71556819

IUPAC6-chloro-2-propan-2-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid
SMILESCC(C)c1nc2ccc(Cl)cc2c(Cc2ccccc2OC(F)(F)F)c1C(=O)O
InChIInChI=1S/C21H17ClF3NO3/c1-11(2)19-18(20(27)28)15(14-10-13(22)7-8-16(14)26-19)9-12-5-3-4-6-17(12)29-21(23,24)25/h3-8,10-11H,9H2,1-2H3,(H,27,28)
InChIKeyZNSPKNPHWWYISL-UHFFFAOYSA-N
MW423.82 g/mol
LogP6.20
Rot. Bonds5

About 6-chloro-2-propan-2-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid

6-chloro-2-propan-2-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid (PubChem CID 71556819) has the molecular formula C21H17ClF3NO3 and a molecular weight of 423.82 g/mol. Its IUPAC name is 6-chloro-2-propan-2-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-propan-2-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid
PubChem CID71556819
Molecular FormulaC21H17ClF3NO3
Molecular Weight423.82 g/mol
Exact Mass423.08
IUPAC Name6-chloro-2-propan-2-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid
SMILESCC(C)c1nc2ccc(Cl)cc2c(Cc2ccccc2OC(F)(F)F)c1C(=O)O
InChIInChI=1S/C21H17ClF3NO3/c1-11(2)19-18(20(27)28)15(14-10-13(22)7-8-16(14)26-19)9-12-5-3-4-6-17(12)29-21(23,24)25/h3-8,10-11H,9H2,1-2H3,(H,27,28)
InChIKeyZNSPKNPHWWYISL-UHFFFAOYSA-N
XLogP6.20
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-propan-2-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-2-propan-2-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid (CID 71556819) is 6-chloro-2-propan-2-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-propan-2-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-propan-2-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid is CC(C)c1nc2ccc(Cl)cc2c(Cc2ccccc2OC(F)(F)F)c1C(=O)O.
What is the InChIKey of 6-chloro-2-propan-2-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid?
The InChIKey is ZNSPKNPHWWYISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO3/c1-11(2)19-18(20(27)28)15(14-10-13(22)7-8-16(14)26-19)9-12-5-3-4-6-17(12)29-21(23,24)25/h3-8,10-11H,9H2,1-2H3,(H,27,28).
What are the key properties of 6-chloro-2-propan-2-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid?
6-chloro-2-propan-2-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid has a molecular weight of 423.82 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-propan-2-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 71556819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).