[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate

C29H18ClF3N2O4 — CID 5061680

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate
SMILESO=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1cc(-c2ccco2)nc2ccccc12
InChIInChI=1S/C29H18ClF3N2O4/c30-18-12-13-23(21(15-18)29(31,32)33)35-27(36)26(17-7-2-1-3-8-17)39-28(37)20-16-24(25-11-6-14-38-25)34-22-10-5-4-9-19(20)22/h1-16,26H,(H,35,36)
InChIKeySMNQDECFWGHEHL-UHFFFAOYSA-N
MW550.92 g/mol
LogP7.70
Rot. Bonds6

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate (PubChem CID 5061680) has the molecular formula C29H18ClF3N2O4 and a molecular weight of 550.92 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate
PubChem CID5061680
Molecular FormulaC29H18ClF3N2O4
Molecular Weight550.92 g/mol
Exact Mass550.09
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate
SMILESO=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1cc(-c2ccco2)nc2ccccc12
InChIInChI=1S/C29H18ClF3N2O4/c30-18-12-13-23(21(15-18)29(31,32)33)35-27(36)26(17-7-2-1-3-8-17)39-28(37)20-16-24(25-11-6-14-38-25)34-22-10-5-4-9-19(20)22/h1-16,26H,(H,35,36)
InChIKeySMNQDECFWGHEHL-UHFFFAOYSA-N
XLogP7.70
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.92
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate with MolForge

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Related Compounds

[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2358430
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2364634
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4592267
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 3933054
[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-(furan-2-ylmethyl)azanium
CID 7874399
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 16568855
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825289
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7395378
[(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 2358089
[(2S)-1-amino-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7395384
[2-(2-chloroanilino)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2337988
2-(furan-2-yl)-N-[(2R)-2-hydroxy-2-phenylethyl]quinoline-4-carboxamide
CID 39339230

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate (CID 5061680) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate is O=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1cc(-c2ccco2)nc2ccccc12.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
The InChIKey is SMNQDECFWGHEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClF3N2O4/c30-18-12-13-23(21(15-18)29(31,32)33)35-27(36)26(17-7-2-1-3-8-17)39-28(37)20-16-24(25-11-6-14-38-25)34-22-10-5-4-9-19(20)22/h1-16,26H,(H,35,36).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate has a molecular weight of 550.92 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 5061680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).