[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate

C23H19BrFNO4 — CID 46797013

IUPAC[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)c1cc(Br)ccc1F)c1ccccc1
InChIInChI=1S/C23H19BrFNO4/c1-2-29-20-11-7-6-10-19(20)26-22(27)21(15-8-4-3-5-9-15)30-23(28)17-14-16(24)12-13-18(17)25/h3-14,21H,2H2,1H3,(H,26,27)
InChIKeyWPVOWQXMJQXLCB-UHFFFAOYSA-N
MW472.31 g/mol
LogP5.52
Rot. Bonds7

About [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate (PubChem CID 46797013) has the molecular formula C23H19BrFNO4 and a molecular weight of 472.31 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate
PubChem CID46797013
Molecular FormulaC23H19BrFNO4
Molecular Weight472.31 g/mol
Exact Mass471.05
IUPAC Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)c1cc(Br)ccc1F)c1ccccc1
InChIInChI=1S/C23H19BrFNO4/c1-2-29-20-11-7-6-10-19(20)26-22(27)21(15-8-4-3-5-9-15)30-23(28)17-14-16(24)12-13-18(17)25/h3-14,21H,2H2,1H3,(H,26,27)
InChIKeyWPVOWQXMJQXLCB-UHFFFAOYSA-N
XLogP5.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.31
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2390960
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate
CID 16568840
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate
CID 4004793
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911995
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981819
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methylquinoline-4-carboxylate
CID 41136561
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537822
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 55318659
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7506876
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55768909
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 2504162
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenyl)acetate
CID 2092525

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate (CID 46797013) is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate is CCOc1ccccc1NC(=O)C(OC(=O)c1cc(Br)ccc1F)c1ccccc1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate?
The InChIKey is WPVOWQXMJQXLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFNO4/c1-2-29-20-11-7-6-10-19(20)26-22(27)21(15-8-4-3-5-9-15)30-23(28)17-14-16(24)12-13-18(17)25/h3-14,21H,2H2,1H3,(H,26,27).
What are the key properties of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate?
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate has a molecular weight of 472.31 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 46797013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).