5-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3H-isoindol-1-one

C25H34BrNO5Si — CID 46838796

About 5-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3H-isoindol-1-one

5-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3H-isoindol-1-one (PubChem CID 46838796) has the molecular formula C25H34BrNO5Si and a molecular weight of 536.54 g/mol. Its IUPAC name is 5-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3H-isoindol-1-one
• PubChem CID: 46838796
• Molecular Formula: C25H34BrNO5Si
• Molecular Weight: 536.54 g/mol
• Exact Mass: 535.14
• IUPAC Name: 5-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3H-isoindol-1-one
• SMILES: COc1ccc(CN2Cc3c(cc(OC)c(CBr)c3O[Si](C)(C)C(C)(C)C)C2=O)cc1OC
• InChI: InChI=1S/C25H34BrNO5Si/c1-25(2,3)33(7,8)32-23-18(13-26)21(30-5)12-17-19(23)15-27(24(17)28)14-16-9-10-20(29-4)22(11-16)31-6/h9-12H,13-15H2,1-8H3
• InChIKey: GGYHQANSCUDQGM-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	6.15
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'}

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3H-isoindol-1-one?

The IUPAC name of 5-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3H-isoindol-1-one (CID 46838796) is 5-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3H-isoindol-1-one.

What is the SMILES notation for 5-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3H-isoindol-1-one?

The canonical SMILES for 5-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3H-isoindol-1-one is COc1ccc(CN2Cc3c(cc(OC)c(CBr)c3O[Si](C)(C)C(C)(C)C)C2=O)cc1OC.

What is the InChIKey of 5-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3H-isoindol-1-one?

The InChIKey is GGYHQANSCUDQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrNO5Si/c1-25(2,3)33(7,8)32-23-18(13-26)21(30-5)12-17-19(23)15-27(24(17)28)14-16-9-10-20(29-4)22(11-16)31-6/h9-12H,13-15H2,1-8H3.

What are the key properties of 5-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3H-isoindol-1-one?

5-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3H-isoindol-1-one has a molecular weight of 536.54 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 46838796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).