2-[2-bromo-4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenoxy]-N-hydroxyacetamide

C26H36BrNO5 — CID 71616930

About 2-[2-bromo-4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenoxy]-N-hydroxyacetamide

2-[2-bromo-4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenoxy]-N-hydroxyacetamide (PubChem CID 71616930) has the molecular formula C26H36BrNO5 and a molecular weight of 522.48 g/mol. Its IUPAC name is 2-[2-bromo-4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenoxy]-N-hydroxyacetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenoxy]-N-hydroxyacetamide
• PubChem CID: 71616930
• Molecular Formula: C26H36BrNO5
• Molecular Weight: 522.48 g/mol
• Exact Mass: 521.18
• IUPAC Name: 2-[2-bromo-4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenoxy]-N-hydroxyacetamide
• SMILES: CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)NO)c(Br)c1
• InChI: InChI=1S/C26H36BrNO5/c1-7-26(8-2,19-10-12-22(20(27)14-19)33-16-24(30)28-31)18-9-11-21(17(3)13-18)32-15-23(29)25(4,5)6/h9-14,23,29,31H,7-8,15-16H2,1-6H3,(H,28,30)
• InChIKey: XSHIZUFZMGZEQE-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenoxy]-N-hydroxyacetamide?

The IUPAC name of 2-[2-bromo-4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenoxy]-N-hydroxyacetamide (CID 71616930) is 2-[2-bromo-4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenoxy]-N-hydroxyacetamide.

What is the SMILES notation for 2-[2-bromo-4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenoxy]-N-hydroxyacetamide?

The canonical SMILES for 2-[2-bromo-4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenoxy]-N-hydroxyacetamide is CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)NO)c(Br)c1.

What is the InChIKey of 2-[2-bromo-4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenoxy]-N-hydroxyacetamide?

The InChIKey is XSHIZUFZMGZEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrNO5/c1-7-26(8-2,19-10-12-22(20(27)14-19)33-16-24(30)28-31)18-9-11-21(17(3)13-18)32-15-23(29)25(4,5)6/h9-14,23,29,31H,7-8,15-16H2,1-6H3,(H,28,30).

What are the key properties of 2-[2-bromo-4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenoxy]-N-hydroxyacetamide?

2-[2-bromo-4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenoxy]-N-hydroxyacetamide has a molecular weight of 522.48 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenoxy]-N-hydroxyacetamide is sourced from PubChem (CID 71616930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).