2-trimethylsilylethyl (2R)-2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]phenyl]butanoate

C36H42ClNO5SSi — CID 54164197

About 2-trimethylsilylethyl (2R)-2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]phenyl]butanoate

2-trimethylsilylethyl (2R)-2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]phenyl]butanoate (PubChem CID 54164197) has the molecular formula C36H42ClNO5SSi and a molecular weight of 664.34 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2R)-2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]phenyl]butanoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (2R)-2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]phenyl]butanoate
• PubChem CID: 54164197
• Molecular Formula: C36H42ClNO5SSi
• Molecular Weight: 664.34 g/mol
• Exact Mass: 663.22
• IUPAC Name: 2-trimethylsilylethyl (2R)-2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]phenyl]butanoate
• SMILES: CC[C@@H](C(=O)OCC[Si](C)(C)C)c1ccccc1CC[C@@H](OS(C)(=O)=O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C36H42ClNO5SSi/c1-6-32(36(39)42-22-23-45(3,4)5)33-13-8-7-11-27(33)17-21-35(43-44(2,40)41)29-12-9-10-26(24-29)14-19-31-20-16-28-15-18-30(37)25-34(28)38-31/h7-16,18-20,24-25,32,35H,6,17,21-23H2,1-5H3/t32-,35-/m1/s1
• InChIKey: OQMWJIOJESYMGD-FHPVIJFVSA-N
• XLogP: 9.08
• TPSA: 82.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.34
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2R)-2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]phenyl]butanoate?

The IUPAC name of 2-trimethylsilylethyl (2R)-2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]phenyl]butanoate (CID 54164197) is 2-trimethylsilylethyl (2R)-2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]phenyl]butanoate.

What is the SMILES notation for 2-trimethylsilylethyl (2R)-2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]phenyl]butanoate?

The canonical SMILES for 2-trimethylsilylethyl (2R)-2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]phenyl]butanoate is CC[C@@H](C(=O)OCC[Si](C)(C)C)c1ccccc1CC[C@@H](OS(C)(=O)=O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 2-trimethylsilylethyl (2R)-2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]phenyl]butanoate?

The InChIKey is OQMWJIOJESYMGD-FHPVIJFVSA-N. The full InChI is InChI=1S/C36H42ClNO5SSi/c1-6-32(36(39)42-22-23-45(3,4)5)33-13-8-7-11-27(33)17-21-35(43-44(2,40)41)29-12-9-10-26(24-29)14-19-31-20-16-28-15-18-30(37)25-34(28)38-31/h7-16,18-20,24-25,32,35H,6,17,21-23H2,1-5H3/t32-,35-/m1/s1.

What are the key properties of 2-trimethylsilylethyl (2R)-2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]phenyl]butanoate?

2-trimethylsilylethyl (2R)-2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]phenyl]butanoate has a molecular weight of 664.34 g/mol, XLogP of 9.08, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (2R)-2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]phenyl]butanoate is sourced from PubChem (CID 54164197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).