ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[(4-methoxyphenyl)iminomethyl]-1-methyl-4-oxocyclobut-2-ene-1-carboxylate

C25H37NO5Si — CID 102019355

About ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[(4-methoxyphenyl)iminomethyl]-1-methyl-4-oxocyclobut-2-ene-1-carboxylate

ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[(4-methoxyphenyl)iminomethyl]-1-methyl-4-oxocyclobut-2-ene-1-carboxylate (PubChem CID 102019355) has the molecular formula C25H37NO5Si and a molecular weight of 459.66 g/mol. Its IUPAC name is ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[(4-methoxyphenyl)iminomethyl]-1-methyl-4-oxocyclobut-2-ene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[(4-methoxyphenyl)iminomethyl]-1-methyl-4-oxocyclobut-2-ene-1-carboxylate
• PubChem CID: 102019355
• Molecular Formula: C25H37NO5Si
• Molecular Weight: 459.66 g/mol
• Exact Mass: 459.24
• IUPAC Name: ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[(4-methoxyphenyl)iminomethyl]-1-methyl-4-oxocyclobut-2-ene-1-carboxylate
• SMILES: CCOC(=O)C1(C)C(=O)C(/C=N/c2ccc(OC)cc2)=C1CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H37NO5Si/c1-9-30-23(28)25(5)21(11-10-16-31-32(7,8)24(2,3)4)20(22(25)27)17-26-18-12-14-19(29-6)15-13-18/h12-15,17H,9-11,16H2,1-8H3/b26-17+
• InChIKey: SVGGGTRNLWTTDE-YZSQISJMSA-N
• XLogP: 5.65
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.66
LogP ≤ 5	5.65
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[(4-methoxyphenyl)iminomethyl]-1-methyl-4-oxocyclobut-2-ene-1-carboxylate?

The IUPAC name of ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[(4-methoxyphenyl)iminomethyl]-1-methyl-4-oxocyclobut-2-ene-1-carboxylate (CID 102019355) is ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[(4-methoxyphenyl)iminomethyl]-1-methyl-4-oxocyclobut-2-ene-1-carboxylate.

What is the SMILES notation for ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[(4-methoxyphenyl)iminomethyl]-1-methyl-4-oxocyclobut-2-ene-1-carboxylate?

The canonical SMILES for ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[(4-methoxyphenyl)iminomethyl]-1-methyl-4-oxocyclobut-2-ene-1-carboxylate is CCOC(=O)C1(C)C(=O)C(/C=N/c2ccc(OC)cc2)=C1CCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[(4-methoxyphenyl)iminomethyl]-1-methyl-4-oxocyclobut-2-ene-1-carboxylate?

The InChIKey is SVGGGTRNLWTTDE-YZSQISJMSA-N. The full InChI is InChI=1S/C25H37NO5Si/c1-9-30-23(28)25(5)21(11-10-16-31-32(7,8)24(2,3)4)20(22(25)27)17-26-18-12-14-19(29-6)15-13-18/h12-15,17H,9-11,16H2,1-8H3/b26-17+.

What are the key properties of ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[(4-methoxyphenyl)iminomethyl]-1-methyl-4-oxocyclobut-2-ene-1-carboxylate?

ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[(4-methoxyphenyl)iminomethyl]-1-methyl-4-oxocyclobut-2-ene-1-carboxylate has a molecular weight of 459.66 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[(4-methoxyphenyl)iminomethyl]-1-methyl-4-oxocyclobut-2-ene-1-carboxylate is sourced from PubChem (CID 102019355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).