[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate

C24H20BrFN2O4 — CID 46611070

IUPAC[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate
SMILESCC(NC(=O)c1ccccc1NC(=O)COC(=O)c1cc(F)ccc1Br)c1ccccc1
InChIInChI=1S/C24H20BrFN2O4/c1-15(16-7-3-2-4-8-16)27-23(30)18-9-5-6-10-21(18)28-22(29)14-32-24(31)19-13-17(26)11-12-20(19)25/h2-13,15H,14H2,1H3,(H,27,30)(H,28,29)
InChIKeyJFCYXGQUONJEEB-UHFFFAOYSA-N
MW499.34 g/mol
LogP4.87
Rot. Bonds7

About [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate

[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate (PubChem CID 46611070) has the molecular formula C24H20BrFN2O4 and a molecular weight of 499.34 g/mol. Its IUPAC name is [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate
PubChem CID46611070
Molecular FormulaC24H20BrFN2O4
Molecular Weight499.34 g/mol
Exact Mass498.06
IUPAC Name[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate
SMILESCC(NC(=O)c1ccccc1NC(=O)COC(=O)c1cc(F)ccc1Br)c1ccccc1
InChIInChI=1S/C24H20BrFN2O4/c1-15(16-7-3-2-4-8-16)27-23(30)18-9-5-6-10-21(18)28-22(29)14-32-24(31)19-13-17(26)11-12-20(19)25/h2-13,15H,14H2,1H3,(H,27,30)(H,28,29)
InChIKeyJFCYXGQUONJEEB-UHFFFAOYSA-N
XLogP4.87
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.34
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-fluorophenoxy)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 7894311
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2,6-dimethoxybenzoate
CID 42971973
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-hydroxybenzoate
CID 7866708
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860848
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792122
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-(2-fluorophenoxy)acetate
CID 55316488
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] thiophene-2-carboxylate
CID 42900841
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-5-fluorobenzoate
CID 8987106
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] furan-3-carboxylate
CID 46648579
[2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986989
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] cyclopropanecarboxylate
CID 7863523
2-[3-(4-fluorophenyl)propanoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 92540793

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate (CID 46611070) is [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate is CC(NC(=O)c1ccccc1NC(=O)COC(=O)c1cc(F)ccc1Br)c1ccccc1.
What is the InChIKey of [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate?
The InChIKey is JFCYXGQUONJEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN2O4/c1-15(16-7-3-2-4-8-16)27-23(30)18-9-5-6-10-21(18)28-22(29)14-32-24(31)19-13-17(26)11-12-20(19)25/h2-13,15H,14H2,1H3,(H,27,30)(H,28,29).
What are the key properties of [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate?
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate has a molecular weight of 499.34 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 46611070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).