ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate

C29H39FO5Si — CID 90417377

About ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate

ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate (PubChem CID 90417377) has the molecular formula C29H39FO5Si and a molecular weight of 514.71 g/mol. Its IUPAC name is ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate
• PubChem CID: 90417377
• Molecular Formula: C29H39FO5Si
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.26
• IUPAC Name: ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate
• SMILES: CCOC(=O)CCc1ccc(OCc2cc(F)cc3cc(CO[Si](C)(C)C(C)(C)C)oc23)c(C)c1C
• InChI: InChI=1S/C29H39FO5Si/c1-9-32-27(31)13-11-21-10-12-26(20(3)19(21)2)33-17-23-15-24(30)14-22-16-25(35-28(22)23)18-34-36(7,8)29(4,5)6/h10,12,14-16H,9,11,13,17-18H2,1-8H3
• InChIKey: XHXISWOHFOQYHB-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 57.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	7.79
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 ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate?

The IUPAC name of ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate (CID 90417377) is ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate.

What is the SMILES notation for ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate?

The canonical SMILES for ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate is CCOC(=O)CCc1ccc(OCc2cc(F)cc3cc(CO[Si](C)(C)C(C)(C)C)oc23)c(C)c1C.

What is the InChIKey of ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate?

The InChIKey is XHXISWOHFOQYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FO5Si/c1-9-32-27(31)13-11-21-10-12-26(20(3)19(21)2)33-17-23-15-24(30)14-22-16-25(35-28(22)23)18-34-36(7,8)29(4,5)6/h10,12,14-16H,9,11,13,17-18H2,1-8H3.

What are the key properties of ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate?

ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate has a molecular weight of 514.71 g/mol, XLogP of 7.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate is sourced from PubChem (CID 90417377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).