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

C17H17BrClNO5 — CID 140681902

IUPAC[5-(4-bromobutanoylamino)-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(C)OC(NC(=O)CCCBr)(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H17BrClNO5/c1-10-15(24-11(2)21)16(23)17(25-10,20-14(22)4-3-9-18)12-5-7-13(19)8-6-12/h5-8H,3-4,9H2,1-2H3,(H,20,22)
InChIKeyIODNPSBMNGVBBW-UHFFFAOYSA-N
MW430.68 g/mol
LogP3.18
Rot. Bonds6

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

[5-(4-bromobutanoylamino)-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate (PubChem CID 140681902) has the molecular formula C17H17BrClNO5 and a molecular weight of 430.68 g/mol. Its IUPAC name is [5-(4-bromobutanoylamino)-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[5-(4-bromobutanoylamino)-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate
PubChem CID140681902
Molecular FormulaC17H17BrClNO5
Molecular Weight430.68 g/mol
Exact Mass429.00
IUPAC Name[5-(4-bromobutanoylamino)-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(C)OC(NC(=O)CCCBr)(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H17BrClNO5/c1-10-15(24-11(2)21)16(23)17(25-10,20-14(22)4-3-9-18)12-5-7-13(19)8-6-12/h5-8H,3-4,9H2,1-2H3,(H,20,22)
InChIKeyIODNPSBMNGVBBW-UHFFFAOYSA-N
XLogP3.18
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.68
LogP ≤ 53.18
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

[2-(4-Bromobutanoylamino)-5-(4-chloro-2-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140833864
[2-(4-Bromobutanoylamino)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834331
[2-(4-Bromobutanoylamino)-5-(4-chlorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 118262113
[5-Acetamido-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate
CID 140681885
N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]benzamide
CID 140681886
[5-(4-Chlorophenyl)-5-(ethoxycarbonylamino)-2-methyl-4-oxofuran-3-yl] acetate
CID 140681888
[5-(4-Chlorophenyl)-2-methyl-4-oxo-5-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate
CID 140681890
N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]acetamide
CID 140681891
[5-(4-Chlorophenyl)-5-(2,5-dioxopyrrolidin-1-yl)-2-methyl-4-oxofuran-3-yl] acetate
CID 140681897
ethyl N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]carbamate
CID 140681898
[5-Benzamido-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate
CID 140681899
4-bromo-N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]butanamide
CID 140681903

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromobutanoylamino)-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [5-(4-bromobutanoylamino)-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate (CID 140681902) is [5-(4-bromobutanoylamino)-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [5-(4-bromobutanoylamino)-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [5-(4-bromobutanoylamino)-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate is CC(=O)OC1=C(C)OC(NC(=O)CCCBr)(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of [5-(4-bromobutanoylamino)-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is IODNPSBMNGVBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO5/c1-10-15(24-11(2)21)16(23)17(25-10,20-14(22)4-3-9-18)12-5-7-13(19)8-6-12/h5-8H,3-4,9H2,1-2H3,(H,20,22).
What are the key properties of [5-(4-bromobutanoylamino)-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate?
[5-(4-bromobutanoylamino)-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 430.68 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromobutanoylamino)-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 140681902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).