[2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

C17H19FN2O5 — CID 8950502

IUPAC[2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCCCCNC(=O)NC(=O)COC(=O)c1oc2ccc(F)cc2c1C
InChIInChI=1S/C17H19FN2O5/c1-3-4-7-19-17(23)20-14(21)9-24-16(22)15-10(2)12-8-11(18)5-6-13(12)25-15/h5-6,8H,3-4,7,9H2,1-2H3,(H2,19,20,21,23)
InChIKeyPUGBUFNUNRLHFO-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.66
Rot. Bonds6

About [2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

[2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8950502) has the molecular formula C17H19FN2O5 and a molecular weight of 350.35 g/mol. Its IUPAC name is [2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8950502
Molecular FormulaC17H19FN2O5
Molecular Weight350.35 g/mol
Exact Mass350.13
IUPAC Name[2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCCCCNC(=O)NC(=O)COC(=O)c1oc2ccc(F)cc2c1C
InChIInChI=1S/C17H19FN2O5/c1-3-4-7-19-17(23)20-14(21)9-24-16(22)15-10(2)12-8-11(18)5-6-13(12)25-15/h5-6,8H,3-4,7,9H2,1-2H3,(H2,19,20,21,23)
InChIKeyPUGBUFNUNRLHFO-UHFFFAOYSA-N
XLogP2.66
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186892
[2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955032
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 41460242
[2-oxo-2-(propylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666973
[2-(4-fluoroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270348
N-ethoxy-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 18169026
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8506388
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554370
2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxyacetic acid
CID 60708400
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 2595674
[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8852194
[2-(3-fluoroanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666924

Frequently Asked Questions

What is the IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 8950502) is [2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is CCCCNC(=O)NC(=O)COC(=O)c1oc2ccc(F)cc2c1C.
What is the InChIKey of [2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is PUGBUFNUNRLHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O5/c1-3-4-7-19-17(23)20-14(21)9-24-16(22)15-10(2)12-8-11(18)5-6-13(12)25-15/h5-6,8H,3-4,7,9H2,1-2H3,(H2,19,20,21,23).
What are the key properties of [2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 350.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8950502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).