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[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate

C27H20ClF3N2O3 — CID 17261521

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2C)cc1
InChIInChI=1S/C27H20ClF3N2O3/c1-15-7-9-17(10-8-15)25-16(2)24(19-5-3-4-6-21(19)33-25)26(35)36-14-23(34)32-22-13-18(27(29,30)31)11-12-20(22)28/h3-13H,14H2,1-2H3,(H,32,34)
InChIKeyKOKCJKHHEKMILG-UHFFFAOYSA-N
MW512.92 g/mol
LogP6.99
Rot. Bonds5

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate (PubChem CID 17261521) has the molecular formula C27H20ClF3N2O3 and a molecular weight of 512.92 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
PubChem CID17261521
Molecular FormulaC27H20ClF3N2O3
Molecular Weight512.92 g/mol
Exact Mass512.11
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2C)cc1
InChIInChI=1S/C27H20ClF3N2O3/c1-15-7-9-17(10-8-15)25-16(2)24(19-5-3-4-6-21(19)33-25)26(35)36-14-23(34)32-22-13-18(27(29,30)31)11-12-20(22)28/h3-13H,14H2,1-2H3,(H,32,34)
InChIKeyKOKCJKHHEKMILG-UHFFFAOYSA-N
XLogP6.99
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.92
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate (CID 17261521) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate is Cc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2C)cc1.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
The InChIKey is KOKCJKHHEKMILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N2O3/c1-15-7-9-17(10-8-15)25-16(2)24(19-5-3-4-6-21(19)33-25)26(35)36-14-23(34)32-22-13-18(27(29,30)31)11-12-20(22)28/h3-13H,14H2,1-2H3,(H,32,34).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate has a molecular weight of 512.92 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 17261521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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