2-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-oxoacetic acid

C34H36ClNO4Si — CID 54485791

About 2-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-oxoacetic acid

2-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-oxoacetic acid (PubChem CID 54485791) has the molecular formula C34H36ClNO4Si and a molecular weight of 586.20 g/mol. Its IUPAC name is 2-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-oxoacetic acid
• PubChem CID: 54485791
• Molecular Formula: C34H36ClNO4Si
• Molecular Weight: 586.20 g/mol
• Exact Mass: 585.21
• IUPAC Name: 2-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-oxoacetic acid
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](CCc1ccccc1C(=O)C(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C34H36ClNO4Si/c1-34(2,3)41(4,5)40-31(20-16-24-10-6-7-12-29(24)32(37)33(38)39)26-11-8-9-23(21-26)13-18-28-19-15-25-14-17-27(35)22-30(25)36-28/h6-15,17-19,21-22,31H,16,20H2,1-5H3,(H,38,39)/t31-/m0/s1
• InChIKey: XSFCCZCCDVWCFH-HKBQPEDESA-N
• XLogP: 9.02
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.20
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-oxoacetic acid?

The IUPAC name of 2-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-oxoacetic acid (CID 54485791) is 2-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-oxoacetic acid.

What is the SMILES notation for 2-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-oxoacetic acid?

The canonical SMILES for 2-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-oxoacetic acid is CC(C)(C)[Si](C)(C)O[C@@H](CCc1ccccc1C(=O)C(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 2-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-oxoacetic acid?

The InChIKey is XSFCCZCCDVWCFH-HKBQPEDESA-N. The full InChI is InChI=1S/C34H36ClNO4Si/c1-34(2,3)41(4,5)40-31(20-16-24-10-6-7-12-29(24)32(37)33(38)39)26-11-8-9-23(21-26)13-18-28-19-15-25-14-17-27(35)22-30(25)36-28/h6-15,17-19,21-22,31H,16,20H2,1-5H3,(H,38,39)/t31-/m0/s1.

What are the key properties of 2-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-oxoacetic acid?

2-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-oxoacetic acid has a molecular weight of 586.20 g/mol, XLogP of 9.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 54485791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).