prop-2-enyl 2-[3-[4-(bromomethyl)phenyl]sulfanyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C41H47BrNO4PSSi — CID 19851487

About prop-2-enyl 2-[3-[4-(bromomethyl)phenyl]sulfanyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[3-[4-(bromomethyl)phenyl]sulfanyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 19851487) has the molecular formula C41H47BrNO4PSSi and a molecular weight of 788.86 g/mol. Its IUPAC name is prop-2-enyl 2-[3-[4-(bromomethyl)phenyl]sulfanyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[3-[4-(bromomethyl)phenyl]sulfanyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 19851487
• Molecular Formula: C41H47BrNO4PSSi
• Molecular Weight: 788.86 g/mol
• Exact Mass: 787.19
• IUPAC Name: prop-2-enyl 2-[3-[4-(bromomethyl)phenyl]sulfanyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: C=CCOC(=O)C(N1CC(Sc2ccc(CBr)cc2)(C(C)O[Si](C)(C)C(C)(C)C)C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H47BrNO4PSSi/c1-8-28-46-38(44)37(48(33-18-12-9-13-19-33,34-20-14-10-15-21-34)35-22-16-11-17-23-35)43-30-41(39(43)45,31(2)47-50(6,7)40(3,4)5)49-36-26-24-32(29-42)25-27-36/h8-27,31H,1,28-30H2,2-7H3
• InChIKey: YFTJLEMAWSDIFU-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.86
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[3-[4-(bromomethyl)phenyl]sulfanyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of prop-2-enyl 2-[3-[4-(bromomethyl)phenyl]sulfanyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 19851487) is prop-2-enyl 2-[3-[4-(bromomethyl)phenyl]sulfanyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for prop-2-enyl 2-[3-[4-(bromomethyl)phenyl]sulfanyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for prop-2-enyl 2-[3-[4-(bromomethyl)phenyl]sulfanyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CCOC(=O)C(N1CC(Sc2ccc(CBr)cc2)(C(C)O[Si](C)(C)C(C)(C)C)C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of prop-2-enyl 2-[3-[4-(bromomethyl)phenyl]sulfanyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is YFTJLEMAWSDIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47BrNO4PSSi/c1-8-28-46-38(44)37(48(33-18-12-9-13-19-33,34-20-14-10-15-21-34)35-22-16-11-17-23-35)43-30-41(39(43)45,31(2)47-50(6,7)40(3,4)5)49-36-26-24-32(29-42)25-27-36/h8-27,31H,1,28-30H2,2-7H3.

What are the key properties of prop-2-enyl 2-[3-[4-(bromomethyl)phenyl]sulfanyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

prop-2-enyl 2-[3-[4-(bromomethyl)phenyl]sulfanyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 788.86 g/mol, XLogP of 8.52, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[3-[4-(bromomethyl)phenyl]sulfanyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 19851487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).