[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

C22H15BrF3NO4 — CID 5022068

IUPAC[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(C=Cc1ccc(Br)o1)OC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C22H15BrF3NO4/c23-18-11-9-17(30-18)10-12-19(28)31-20(14-5-2-1-3-6-14)21(29)27-16-8-4-7-15(13-16)22(24,25)26/h1-13,20H,(H,27,29)
InChIKeyGTDIXHMDNKHZOX-UHFFFAOYSA-N
MW494.26 g/mol
LogP6.00
Rot. Bonds6

About [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 5022068) has the molecular formula C22H15BrF3NO4 and a molecular weight of 494.26 g/mol. Its IUPAC name is [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID5022068
Molecular FormulaC22H15BrF3NO4
Molecular Weight494.26 g/mol
Exact Mass493.01
IUPAC Name[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(C=Cc1ccc(Br)o1)OC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C22H15BrF3NO4/c23-18-11-9-17(30-18)10-12-19(28)31-20(14-5-2-1-3-6-14)21(29)27-16-8-4-7-15(13-16)22(24,25)26/h1-13,20H,(H,27,29)
InChIKeyGTDIXHMDNKHZOX-UHFFFAOYSA-N
XLogP6.00
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.26
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7861007
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(furan-2-yl)prop-2-enoate
CID 3462787
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclopropanecarboxylate
CID 7863853
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate
CID 4168101
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate
CID 2360642
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 24631108
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 6282314
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970965
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2126354
3-(5-methylfuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875057
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 18288441
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2424908

Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (CID 5022068) is [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is O=C(C=Cc1ccc(Br)o1)OC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is GTDIXHMDNKHZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF3NO4/c23-18-11-9-17(30-18)10-12-19(28)31-20(14-5-2-1-3-6-14)21(29)27-16-8-4-7-15(13-16)22(24,25)26/h1-13,20H,(H,27,29).
What are the key properties of [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 494.26 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 5022068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).