2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate

C29H32N2O3Si — CID 10928999

About 2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate

2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate (PubChem CID 10928999) has the molecular formula C29H32N2O3Si and a molecular weight of 484.67 g/mol. Its IUPAC name is 2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate
• PubChem CID: 10928999
• Molecular Formula: C29H32N2O3Si
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.22
• IUPAC Name: 2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate
• SMILES: Cc1ccc(C(=O)c2ccc(C(c3ccc(C(=O)OCC[Si](C)(C)C)cc3)c3ccc[nH]3)[nH]2)cc1
• InChI: InChI=1S/C29H32N2O3Si/c1-20-7-9-22(10-8-20)28(32)26-16-15-25(31-26)27(24-6-5-17-30-24)21-11-13-23(14-12-21)29(33)34-18-19-35(2,3)4/h5-17,27,30-31H,18-19H2,1-4H3
• InChIKey: BVVOLIVEDYWGJK-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 74.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate?

The IUPAC name of 2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate (CID 10928999) is 2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate.

What is the SMILES notation for 2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate?

The canonical SMILES for 2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate is Cc1ccc(C(=O)c2ccc(C(c3ccc(C(=O)OCC[Si](C)(C)C)cc3)c3ccc[nH]3)[nH]2)cc1.

What is the InChIKey of 2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate?

The InChIKey is BVVOLIVEDYWGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3Si/c1-20-7-9-22(10-8-20)28(32)26-16-15-25(31-26)27(24-6-5-17-30-24)21-11-13-23(14-12-21)29(33)34-18-19-35(2,3)4/h5-17,27,30-31H,18-19H2,1-4H3.

What are the key properties of 2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate?

2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate has a molecular weight of 484.67 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate is sourced from PubChem (CID 10928999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).