2-(2-bromoimino-3-hydroxy-3-phenyl-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

C29H39BrN2O3 — CID 173486303

About 2-(2-bromoimino-3-hydroxy-3-phenyl-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

2-(2-bromoimino-3-hydroxy-3-phenyl-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 173486303) has the molecular formula C29H39BrN2O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 2-(2-bromoimino-3-hydroxy-3-phenyl-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

• Compound Name: 2-(2-bromoimino-3-hydroxy-3-phenyl-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
• PubChem CID: 173486303
• Molecular Formula: C29H39BrN2O3
• Molecular Weight: 543.55 g/mol
• Exact Mass: 542.21
• IUPAC Name: 2-(2-bromoimino-3-hydroxy-3-phenyl-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
• SMILES: CCCC1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=NBr)C1(O)c1ccccc1
• InChI: InChI=1S/C29H39BrN2O3/c1-8-12-21-17-32(26(31-30)29(21,35)20-13-10-9-11-14-20)18-24(33)19-15-22(27(2,3)4)25(34)23(16-19)28(5,6)7/h9-11,13-16,21,34-35H,8,12,17-18H2,1-7H3
• InChIKey: WLOGJVTXEUPZJQ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 73.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoimino-3-hydroxy-3-phenyl-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?

The IUPAC name of 2-(2-bromoimino-3-hydroxy-3-phenyl-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 173486303) is 2-(2-bromoimino-3-hydroxy-3-phenyl-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

What is the SMILES notation for 2-(2-bromoimino-3-hydroxy-3-phenyl-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?

The canonical SMILES for 2-(2-bromoimino-3-hydroxy-3-phenyl-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is CCCC1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=NBr)C1(O)c1ccccc1.

What is the InChIKey of 2-(2-bromoimino-3-hydroxy-3-phenyl-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?

The InChIKey is WLOGJVTXEUPZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BrN2O3/c1-8-12-21-17-32(26(31-30)29(21,35)20-13-10-9-11-14-20)18-24(33)19-15-22(27(2,3)4)25(34)23(16-19)28(5,6)7/h9-11,13-16,21,34-35H,8,12,17-18H2,1-7H3.

What are the key properties of 2-(2-bromoimino-3-hydroxy-3-phenyl-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?

2-(2-bromoimino-3-hydroxy-3-phenyl-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 543.55 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bromoimino-3-hydroxy-3-phenyl-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 173486303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).