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

C16H14BrF2NO5 — CID 90080387

IUPAC[2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-4-hydroxyfuran-3-yl] acetate
SMILESCC(=O)Oc1c(NC(=O)CCCBr)oc(-c2cccc(F)c2F)c1O
InChIInChI=1S/C16H14BrF2NO5/c1-8(21)24-15-13(23)14(9-4-2-5-10(18)12(9)19)25-16(15)20-11(22)6-3-7-17/h2,4-5,23H,3,6-7H2,1H3,(H,20,22)
InChIKeyODGSTMHDBAMJLM-UHFFFAOYSA-N
MW418.19 g/mol
LogP3.97
Rot. Bonds6

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

[2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-4-hydroxyfuran-3-yl] acetate (PubChem CID 90080387) has the molecular formula C16H14BrF2NO5 and a molecular weight of 418.19 g/mol. Its IUPAC name is [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-4-hydroxyfuran-3-yl] acetate.

Molecular Properties

Compound Name[2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-4-hydroxyfuran-3-yl] acetate
PubChem CID90080387
Molecular FormulaC16H14BrF2NO5
Molecular Weight418.19 g/mol
Exact Mass417.00
IUPAC Name[2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-4-hydroxyfuran-3-yl] acetate
SMILESCC(=O)Oc1c(NC(=O)CCCBr)oc(-c2cccc(F)c2F)c1O
InChIInChI=1S/C16H14BrF2NO5/c1-8(21)24-15-13(23)14(9-4-2-5-10(18)12(9)19)25-16(15)20-11(22)6-3-7-17/h2,4-5,23H,3,6-7H2,1H3,(H,20,22)
InChIKeyODGSTMHDBAMJLM-UHFFFAOYSA-N
XLogP3.97
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.19
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-4-hydroxyfuran-3-yl] acetate?
The IUPAC name of [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-4-hydroxyfuran-3-yl] acetate (CID 90080387) is [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-4-hydroxyfuran-3-yl] acetate.
What is the SMILES notation for [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-4-hydroxyfuran-3-yl] acetate?
The canonical SMILES for [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-4-hydroxyfuran-3-yl] acetate is CC(=O)Oc1c(NC(=O)CCCBr)oc(-c2cccc(F)c2F)c1O.
What is the InChIKey of [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-4-hydroxyfuran-3-yl] acetate?
The InChIKey is ODGSTMHDBAMJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO5/c1-8(21)24-15-13(23)14(9-4-2-5-10(18)12(9)19)25-16(15)20-11(22)6-3-7-17/h2,4-5,23H,3,6-7H2,1H3,(H,20,22).
What are the key properties of [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-4-hydroxyfuran-3-yl] acetate?
[2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-4-hydroxyfuran-3-yl] acetate has a molecular weight of 418.19 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromobutanoylamino)-5-(2,3-difluorophenyl)-4-hydroxyfuran-3-yl] acetate is sourced from PubChem (CID 90080387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).