potassium 4-(2-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxo-1-phenylpropyl)-2,6-ditert-butylphenolate

C28H36BrKO5 — CID 101466425

About potassium 4-(2-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxo-1-phenylpropyl)-2,6-ditert-butylphenolate

potassium 4-(2-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxo-1-phenylpropyl)-2,6-ditert-butylphenolate (PubChem CID 101466425) has the molecular formula C28H36BrKO5 and a molecular weight of 571.59 g/mol. Its IUPAC name is potassium 4-(2-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxo-1-phenylpropyl)-2,6-ditert-butylphenolate.

Molecular Properties

• Compound Name: potassium 4-(2-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxo-1-phenylpropyl)-2,6-ditert-butylphenolate
• PubChem CID: 101466425
• Molecular Formula: C28H36BrKO5
• Molecular Weight: 571.59 g/mol
• Exact Mass: 570.14
• IUPAC Name: potassium 4-(2-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxo-1-phenylpropyl)-2,6-ditert-butylphenolate
• SMILES: CCOC(=O)C(Br)(C(=O)OCC)C(c1ccccc1)c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.[K+]
• InChI: InChI=1S/C28H37BrO5.K/c1-9-33-24(31)28(29,25(32)34-10-2)22(18-14-12-11-13-15-18)19-16-20(26(3,4)5)23(30)21(17-19)27(6,7)8;/h11-17,22,30H,9-10H2,1-8H3;/q;+1/p-1
• InChIKey: SVRUYKPCDHPROS-UHFFFAOYSA-M
• XLogP: 2.75
• TPSA: 75.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium 4-(2-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxo-1-phenylpropyl)-2,6-ditert-butylphenolate?

The IUPAC name of potassium 4-(2-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxo-1-phenylpropyl)-2,6-ditert-butylphenolate (CID 101466425) is potassium 4-(2-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxo-1-phenylpropyl)-2,6-ditert-butylphenolate.

What is the SMILES notation for potassium 4-(2-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxo-1-phenylpropyl)-2,6-ditert-butylphenolate?

The canonical SMILES for potassium 4-(2-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxo-1-phenylpropyl)-2,6-ditert-butylphenolate is CCOC(=O)C(Br)(C(=O)OCC)C(c1ccccc1)c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.[K+].

What is the InChIKey of potassium 4-(2-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxo-1-phenylpropyl)-2,6-ditert-butylphenolate?

The InChIKey is SVRUYKPCDHPROS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H37BrO5.K/c1-9-33-24(31)28(29,25(32)34-10-2)22(18-14-12-11-13-15-18)19-16-20(26(3,4)5)23(30)21(17-19)27(6,7)8;/h11-17,22,30H,9-10H2,1-8H3;/q;+1/p-1.

What are the key properties of potassium 4-(2-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxo-1-phenylpropyl)-2,6-ditert-butylphenolate?

potassium 4-(2-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxo-1-phenylpropyl)-2,6-ditert-butylphenolate has a molecular weight of 571.59 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 4-(2-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxo-1-phenylpropyl)-2,6-ditert-butylphenolate is sourced from PubChem (CID 101466425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).