4-bromo-N-[5-(2,5-dimethoxyphenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide

C19H26BrNO6Si — CID 140834121

IUPAC4-bromo-N-[5-(2,5-dimethoxyphenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide
SMILESCOc1ccc(OC)c(-c2oc(NC(=O)CCCBr)c(O[Si](C)(C)C)c2O)c1
InChIInChI=1S/C19H26BrNO6Si/c1-24-12-8-9-14(25-2)13(11-12)17-16(23)18(27-28(3,4)5)19(26-17)21-15(22)7-6-10-20/h8-9,11,23H,6-7,10H2,1-5H3,(H,21,22)
InChIKeyUJNSEAFCZMADPW-UHFFFAOYSA-N
MW472.41 g/mol
LogP5.00
Rot. Bonds9

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

4-bromo-N-[5-(2,5-dimethoxyphenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide (PubChem CID 140834121) has the molecular formula C19H26BrNO6Si and a molecular weight of 472.41 g/mol. Its IUPAC name is 4-bromo-N-[5-(2,5-dimethoxyphenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide.

Molecular Properties

Compound Name4-bromo-N-[5-(2,5-dimethoxyphenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide
PubChem CID140834121
Molecular FormulaC19H26BrNO6Si
Molecular Weight472.41 g/mol
Exact Mass471.07
IUPAC Name4-bromo-N-[5-(2,5-dimethoxyphenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide
SMILESCOc1ccc(OC)c(-c2oc(NC(=O)CCCBr)c(O[Si](C)(C)C)c2O)c1
InChIInChI=1S/C19H26BrNO6Si/c1-24-12-8-9-14(25-2)13(11-12)17-16(23)18(27-28(3,4)5)19(26-17)21-15(22)7-6-10-20/h8-9,11,23H,6-7,10H2,1-5H3,(H,21,22)
InChIKeyUJNSEAFCZMADPW-UHFFFAOYSA-N
XLogP5.00
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(2,5-dimethoxyphenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide?
The IUPAC name of 4-bromo-N-[5-(2,5-dimethoxyphenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide (CID 140834121) is 4-bromo-N-[5-(2,5-dimethoxyphenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide.
What is the SMILES notation for 4-bromo-N-[5-(2,5-dimethoxyphenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide?
The canonical SMILES for 4-bromo-N-[5-(2,5-dimethoxyphenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide is COc1ccc(OC)c(-c2oc(NC(=O)CCCBr)c(O[Si](C)(C)C)c2O)c1.
What is the InChIKey of 4-bromo-N-[5-(2,5-dimethoxyphenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide?
The InChIKey is UJNSEAFCZMADPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO6Si/c1-24-12-8-9-14(25-2)13(11-12)17-16(23)18(27-28(3,4)5)19(26-17)21-15(22)7-6-10-20/h8-9,11,23H,6-7,10H2,1-5H3,(H,21,22).
What are the key properties of 4-bromo-N-[5-(2,5-dimethoxyphenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide?
4-bromo-N-[5-(2,5-dimethoxyphenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide has a molecular weight of 472.41 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(2,5-dimethoxyphenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide is sourced from PubChem (CID 140834121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).