[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

C20H16BrFN2O5 — CID 2595674

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)cc2)oc2ccc(Br)cc12
InChIInChI=1S/C20H16BrFN2O5/c1-11-15-8-12(21)2-7-16(15)29-19(11)20(27)28-10-18(26)23-9-17(25)24-14-5-3-13(22)4-6-14/h2-8H,9-10H2,1H3,(H,23,26)(H,24,25)
InChIKeyUCDKOQALBWBIQK-UHFFFAOYSA-N
MW463.26 g/mol
LogP3.55
Rot. Bonds6

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2595674) has the molecular formula C20H16BrFN2O5 and a molecular weight of 463.26 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID2595674
Molecular FormulaC20H16BrFN2O5
Molecular Weight463.26 g/mol
Exact Mass462.02
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)cc2)oc2ccc(Br)cc12
InChIInChI=1S/C20H16BrFN2O5/c1-11-15-8-12(21)2-7-16(15)29-19(11)20(27)28-10-18(26)23-9-17(25)24-14-5-3-13(22)4-6-14/h2-8H,9-10H2,1H3,(H,23,26)(H,24,25)
InChIKeyUCDKOQALBWBIQK-UHFFFAOYSA-N
XLogP3.55
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.26
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 40854630
[2-(4-fluoroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270348
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 18282506
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 4800746
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3958589
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate
CID 2625840
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 41460242
5-bromo-N-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 155942919
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584979
[2-(4-acetamidoanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270392
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194086
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55305040

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 2595674) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)cc2)oc2ccc(Br)cc12.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is UCDKOQALBWBIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O5/c1-11-15-8-12(21)2-7-16(15)29-19(11)20(27)28-10-18(26)23-9-17(25)24-14-5-3-13(22)4-6-14/h2-8H,9-10H2,1H3,(H,23,26)(H,24,25).
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 463.26 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2595674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).