[2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate

C17H16BrF2NO5 — CID 140833557

IUPAC[2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(NC(=O)CCCBr)OC(C)(c2cccc(F)c2F)C1=O
InChIInChI=1S/C17H16BrF2NO5/c1-9(22)25-14-15(24)17(2,10-5-3-6-11(19)13(10)20)26-16(14)21-12(23)7-4-8-18/h3,5-6H,4,7-8H2,1-2H3,(H,21,23)
InChIKeyZMENROVTVDQXPA-UHFFFAOYSA-N
MW432.22 g/mol
LogP2.80
Rot. Bonds6

About [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate

[2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 140833557) has the molecular formula C17H16BrF2NO5 and a molecular weight of 432.22 g/mol. Its IUPAC name is [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID140833557
Molecular FormulaC17H16BrF2NO5
Molecular Weight432.22 g/mol
Exact Mass431.02
IUPAC Name[2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(NC(=O)CCCBr)OC(C)(c2cccc(F)c2F)C1=O
InChIInChI=1S/C17H16BrF2NO5/c1-9(22)25-14-15(24)17(2,10-5-3-6-11(19)13(10)20)26-16(14)21-12(23)7-4-8-18/h3,5-6H,4,7-8H2,1-2H3,(H,21,23)
InChIKeyZMENROVTVDQXPA-UHFFFAOYSA-N
XLogP2.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.22
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 90080222
CID 90080222
CID 90080898
CID 90080898
CID 90081201
CID 90081201
CID 90081286
CID 90081286
CID 90081482
CID 90081482
CID 90082160
CID 90082160
CID 132139296
CID 132139296
CID 132139362
CID 132139362
CID 132139421
CID 132139421
CID 132139424
CID 132139424
CID 140278528
CID 140278528
CID 140833548
CID 140833548

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (CID 140833557) is [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is CC(=O)OC1=C(NC(=O)CCCBr)OC(C)(c2cccc(F)c2F)C1=O.
What is the InChIKey of [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is ZMENROVTVDQXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2NO5/c1-9(22)25-14-15(24)17(2,10-5-3-6-11(19)13(10)20)26-16(14)21-12(23)7-4-8-18/h3,5-6H,4,7-8H2,1-2H3,(H,21,23).
What are the key properties of [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
[2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 432.22 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 140833557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).