6-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-6-propan-2-yloxane-2,4-dione

C23H35FO4Si — CID 54301397

About 6-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-6-propan-2-yloxane-2,4-dione

6-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 54301397) has the molecular formula C23H35FO4Si and a molecular weight of 422.61 g/mol. Its IUPAC name is 6-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-6-propan-2-yloxane-2,4-dione
• PubChem CID: 54301397
• Molecular Formula: C23H35FO4Si
• Molecular Weight: 422.61 g/mol
• Exact Mass: 422.23
• IUPAC Name: 6-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-6-propan-2-yloxane-2,4-dione
• SMILES: CC(C)C1(CCc2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)CC(=O)CC(=O)O1
• InChI: InChI=1S/C23H35FO4Si/c1-16(2)23(14-20(25)13-21(26)28-23)11-10-17-8-9-19(24)12-18(17)15-27-29(6,7)22(3,4)5/h8-9,12,16H,10-11,13-15H2,1-7H3
• InChIKey: SELFJMMVMFCEGJ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-6-propan-2-yloxane-2,4-dione?

The IUPAC name of 6-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-6-propan-2-yloxane-2,4-dione (CID 54301397) is 6-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-6-propan-2-yloxane-2,4-dione.

What is the SMILES notation for 6-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-6-propan-2-yloxane-2,4-dione?

The canonical SMILES for 6-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-6-propan-2-yloxane-2,4-dione is CC(C)C1(CCc2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)CC(=O)CC(=O)O1.

What is the InChIKey of 6-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-6-propan-2-yloxane-2,4-dione?

The InChIKey is SELFJMMVMFCEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FO4Si/c1-16(2)23(14-20(25)13-21(26)28-23)11-10-17-8-9-19(24)12-18(17)15-27-29(6,7)22(3,4)5/h8-9,12,16H,10-11,13-15H2,1-7H3.

What are the key properties of 6-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-6-propan-2-yloxane-2,4-dione?

6-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 422.61 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 54301397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).