[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate

C17H14BrFN2O4 — CID 2582246

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H14BrFN2O4/c1-10(22)20-13-4-2-3-11(7-13)17(24)25-9-16(23)21-15-6-5-12(18)8-14(15)19/h2-8H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyQUSPIGJSAGNIEW-UHFFFAOYSA-N
MW409.21 g/mol
LogP3.34
Rot. Bonds5

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 2582246) has the molecular formula C17H14BrFN2O4 and a molecular weight of 409.21 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate
PubChem CID2582246
Molecular FormulaC17H14BrFN2O4
Molecular Weight409.21 g/mol
Exact Mass408.01
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H14BrFN2O4/c1-10(22)20-13-4-2-3-11(7-13)17(24)25-9-16(23)21-15-6-5-12(18)8-14(15)19/h2-8H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyQUSPIGJSAGNIEW-UHFFFAOYSA-N
XLogP3.34
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.21
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2627910
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 42970130
[2-(3-acetamidoanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8611978
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988260
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate
CID 2495357
[2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991384
[2-(4-carbamoylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582351
[2-(3-bromoanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628239
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
CID 9017331
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654281

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate (CID 2582246) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)c1.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is QUSPIGJSAGNIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O4/c1-10(22)20-13-4-2-3-11(7-13)17(24)25-9-16(23)21-15-6-5-12(18)8-14(15)19/h2-8H,9H2,1H3,(H,20,22)(H,21,23).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 409.21 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 2582246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).