[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,4-dichlorophenyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C28H39Cl2NO6Si — CID 70111538

About [5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,4-dichlorophenyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,4-dichlorophenyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 70111538) has the molecular formula C28H39Cl2NO6Si and a molecular weight of 584.61 g/mol. Its IUPAC name is [5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,4-dichlorophenyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,4-dichlorophenyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 70111538
• Molecular Formula: C28H39Cl2NO6Si
• Molecular Weight: 584.61 g/mol
• Exact Mass: 583.19
• IUPAC Name: [5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,4-dichlorophenyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CC(CCCO[Si](C)(C)C(C)(C)C)OC2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC
• InChI: InChI=1S/C28H39Cl2NO6Si/c1-28(2,3)38(7,8)36-13-9-10-20-17-31(27(37-20)18-11-12-21(29)22(30)14-18)26(32)19-15-23(33-4)25(35-6)24(16-19)34-5/h11-12,14-16,20,27H,9-10,13,17H2,1-8H3
• InChIKey: IINSDZDQVVRZEU-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 66.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,4-dichlorophenyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,4-dichlorophenyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 70111538) is [5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,4-dichlorophenyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

What is the SMILES notation for [5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,4-dichlorophenyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,4-dichlorophenyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CC(CCCO[Si](C)(C)C(C)(C)C)OC2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC.

What is the InChIKey of [5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,4-dichlorophenyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is IINSDZDQVVRZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39Cl2NO6Si/c1-28(2,3)38(7,8)36-13-9-10-20-17-31(27(37-20)18-11-12-21(29)22(30)14-18)26(32)19-15-23(33-4)25(35-6)24(16-19)34-5/h11-12,14-16,20,27H,9-10,13,17H2,1-8H3.

What are the key properties of [5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,4-dichlorophenyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone?

[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,4-dichlorophenyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 584.61 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,4-dichlorophenyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 70111538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).