[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy-di(propan-2-yl)silyl]oxyphenyl]methyl (4-nitrophenyl) carbonate

C28H34N2O10Si — CID 171109590

About [4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy-di(propan-2-yl)silyl]oxyphenyl]methyl (4-nitrophenyl) carbonate

[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy-di(propan-2-yl)silyl]oxyphenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 171109590) has the molecular formula C28H34N2O10Si and a molecular weight of 586.67 g/mol. Its IUPAC name is [4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy-di(propan-2-yl)silyl]oxyphenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy-di(propan-2-yl)silyl]oxyphenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 171109590
• Molecular Formula: C28H34N2O10Si
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.20
• IUPAC Name: [4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy-di(propan-2-yl)silyl]oxyphenyl]methyl (4-nitrophenyl) carbonate
• SMILES: CC(C)[Si](OCCOCCN1C(=O)C=CC1=O)(Oc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C
• InChI: InChI=1S/C28H34N2O10Si/c1-20(2)41(21(3)4,38-18-17-36-16-15-29-26(31)13-14-27(29)32)40-25-9-5-22(6-10-25)19-37-28(33)39-24-11-7-23(8-12-24)30(34)35/h5-14,20-21H,15-19H2,1-4H3
• InChIKey: CMVRTMAPIWZLLP-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 143.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy-di(propan-2-yl)silyl]oxyphenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy-di(propan-2-yl)silyl]oxyphenyl]methyl (4-nitrophenyl) carbonate (CID 171109590) is [4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy-di(propan-2-yl)silyl]oxyphenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy-di(propan-2-yl)silyl]oxyphenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy-di(propan-2-yl)silyl]oxyphenyl]methyl (4-nitrophenyl) carbonate is CC(C)[Si](OCCOCCN1C(=O)C=CC1=O)(Oc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C.

What is the InChIKey of [4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy-di(propan-2-yl)silyl]oxyphenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is CMVRTMAPIWZLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O10Si/c1-20(2)41(21(3)4,38-18-17-36-16-15-29-26(31)13-14-27(29)32)40-25-9-5-22(6-10-25)19-37-28(33)39-24-11-7-23(8-12-24)30(34)35/h5-14,20-21H,15-19H2,1-4H3.

What are the key properties of [4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy-di(propan-2-yl)silyl]oxyphenyl]methyl (4-nitrophenyl) carbonate?

[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy-di(propan-2-yl)silyl]oxyphenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 586.67 g/mol, XLogP of 4.91, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy-di(propan-2-yl)silyl]oxyphenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 171109590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).