[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate

C17H14BrFN2O4 — CID 2625840

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1)NCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H14BrFN2O4/c18-12-3-1-11(2-4-12)17(24)25-10-16(23)20-9-15(22)21-14-7-5-13(19)6-8-14/h1-8H,9-10H2,(H,20,23)(H,21,22)
InChIKeyUGAJPUVJLQZNJB-UHFFFAOYSA-N
MW409.21 g/mol
LogP2.50
Rot. Bonds6

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate (PubChem CID 2625840) has the molecular formula C17H14BrFN2O4 and a molecular weight of 409.21 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate
PubChem CID2625840
Molecular FormulaC17H14BrFN2O4
Molecular Weight409.21 g/mol
Exact Mass408.01
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1)NCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H14BrFN2O4/c18-12-3-1-11(2-4-12)17(24)25-10-16(23)20-9-15(22)21-14-7-5-13(19)6-8-14/h1-8H,9-10H2,(H,20,23)(H,21,22)
InChIKeyUGAJPUVJLQZNJB-UHFFFAOYSA-N
XLogP2.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.21
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7478174
2-(4-bromophenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]acetamide
CID 49165568
2-[(4-bromophenyl)carbamoylamino]-N-(4-fluorophenyl)acetamide
CID 60605382
[2-(4-acetylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2628003
[2-(4-chloroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 724983
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 2595674
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7473058
[2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504589
methyl 4-[[2-[[2-(4-fluorophenyl)acetyl]amino]acetyl]amino]benzoate
CID 112999943
[2-(4-fluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606526
methyl 4-[[2-[(4-fluorobenzoyl)amino]acetyl]amino]benzoate
CID 112999938
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate (CID 2625840) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate is O=C(COC(=O)c1ccc(Br)cc1)NCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate?
The InChIKey is UGAJPUVJLQZNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O4/c18-12-3-1-11(2-4-12)17(24)25-10-16(23)20-9-15(22)21-14-7-5-13(19)6-8-14/h1-8H,9-10H2,(H,20,23)(H,21,22).
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate has a molecular weight of 409.21 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 2625840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).