1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

C23H27Cl2NO4Si — CID 171722808

About 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (PubChem CID 171722808) has the molecular formula C23H27Cl2NO4Si and a molecular weight of 480.46 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

• Compound Name: 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
• PubChem CID: 171722808
• Molecular Formula: C23H27Cl2NO4Si
• Molecular Weight: 480.46 g/mol
• Exact Mass: 479.11
• IUPAC Name: 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
• SMILES: CC(CO[Si](C)(C)C(C)(C)C)OC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
• InChI: InChI=1S/C23H27Cl2NO4Si/c1-14(13-28-31(5,6)23(2,3)4)29-22(27)15-7-8-19-20(11-15)30-21(26-19)16-9-17(24)12-18(25)10-16/h7-12,14H,13H2,1-6H3
• InChIKey: RWYLPCOFUKCADH-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 61.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.46
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?

The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (CID 171722808) is 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?

The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is CC(CO[Si](C)(C)C(C)(C)C)OC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.

What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?

The InChIKey is RWYLPCOFUKCADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2NO4Si/c1-14(13-28-31(5,6)23(2,3)4)29-22(27)15-7-8-19-20(11-15)30-21(26-19)16-9-17(24)12-18(25)10-16/h7-12,14H,13H2,1-6H3.

What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?

1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 480.46 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 171722808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).