4-bromo-N-[5-(5-chloro-2-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide

C17H20BrClFNO4Si — CID 90081408

IUPAC4-bromo-N-[5-(5-chloro-2-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide
SMILESC[Si](C)(C)Oc1c(NC(=O)CCCBr)oc(-c2cc(Cl)ccc2F)c1O
InChIInChI=1S/C17H20BrClFNO4Si/c1-26(2,3)25-16-14(23)15(11-9-10(19)6-7-12(11)20)24-17(16)21-13(22)5-4-8-18/h6-7,9,23H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyFWWMYZSTIQNJHV-UHFFFAOYSA-N
MW464.79 g/mol
LogP5.77
Rot. Bonds7

About 4-bromo-N-[5-(5-chloro-2-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide

4-bromo-N-[5-(5-chloro-2-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide (PubChem CID 90081408) has the molecular formula C17H20BrClFNO4Si and a molecular weight of 464.79 g/mol. Its IUPAC name is 4-bromo-N-[5-(5-chloro-2-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide.

Molecular Properties

Compound Name4-bromo-N-[5-(5-chloro-2-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide
PubChem CID90081408
Molecular FormulaC17H20BrClFNO4Si
Molecular Weight464.79 g/mol
Exact Mass463.00
IUPAC Name4-bromo-N-[5-(5-chloro-2-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide
SMILESC[Si](C)(C)Oc1c(NC(=O)CCCBr)oc(-c2cc(Cl)ccc2F)c1O
InChIInChI=1S/C17H20BrClFNO4Si/c1-26(2,3)25-16-14(23)15(11-9-10(19)6-7-12(11)20)24-17(16)21-13(22)5-4-8-18/h6-7,9,23H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyFWWMYZSTIQNJHV-UHFFFAOYSA-N
XLogP5.77
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.79
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[5-(2,5-dimethoxyphenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide
CID 140834121
4-bromo-N-[4-hydroxy-5-(3-methoxyphenyl)-3-trimethylsilyloxyfuran-2-yl]butanamide
CID 90081289
3-bromo-N-[5-(2,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide
CID 90080857
[2-(4-bromobutanoylamino)-4-hydroxy-5-phenylfuran-3-yl] acetate
CID 90081678
3-bromo-N-[5-(2-chloro-6-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide
CID 90082039
N-[5-(2,4-dichlorophenyl)-3,4-dihydroxyfuran-2-yl]acetamide
CID 90081764
5-bromo-N-(5-chloro-2-methoxyphenyl)pentanamide
CID 103601683
methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate
CID 107907432
[2-acetamido-5-(2,3-difluorophenyl)-4-hydroxyfuran-3-yl] acetate
CID 90082113
4-bromo-N-(4-bromo-2-pyridinyl)butanamide;ethane
CID 177218315
5-bromo-N-(2,5-difluorophenyl)pentanamide
CID 103601723
4-bromo-N-[5-(2-chloro-5-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide
CID 140834261

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(5-chloro-2-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide?
The IUPAC name of 4-bromo-N-[5-(5-chloro-2-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide (CID 90081408) is 4-bromo-N-[5-(5-chloro-2-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide.
What is the SMILES notation for 4-bromo-N-[5-(5-chloro-2-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide?
The canonical SMILES for 4-bromo-N-[5-(5-chloro-2-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide is C[Si](C)(C)Oc1c(NC(=O)CCCBr)oc(-c2cc(Cl)ccc2F)c1O.
What is the InChIKey of 4-bromo-N-[5-(5-chloro-2-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide?
The InChIKey is FWWMYZSTIQNJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClFNO4Si/c1-26(2,3)25-16-14(23)15(11-9-10(19)6-7-12(11)20)24-17(16)21-13(22)5-4-8-18/h6-7,9,23H,4-5,8H2,1-3H3,(H,21,22).
What are the key properties of 4-bromo-N-[5-(5-chloro-2-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide?
4-bromo-N-[5-(5-chloro-2-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide has a molecular weight of 464.79 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(5-chloro-2-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide is sourced from PubChem (CID 90081408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).