N-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methyl]butanamide

C32H36Cl2N2O2Si — CID 18321822

About N-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methyl]butanamide

N-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methyl]butanamide (PubChem CID 18321822) has the molecular formula C32H36Cl2N2O2Si and a molecular weight of 579.64 g/mol. Its IUPAC name is N-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methyl]butanamide.

Molecular Properties

• Compound Name: N-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methyl]butanamide
• PubChem CID: 18321822
• Molecular Formula: C32H36Cl2N2O2Si
• Molecular Weight: 579.64 g/mol
• Exact Mass: 578.19
• IUPAC Name: N-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methyl]butanamide
• SMILES: CCCC(=O)NCc1cccn1-c1ccc(Cl)c(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1Cl
• InChI: InChI=1S/C32H36Cl2N2O2Si/c1-5-13-30(37)35-22-24-14-12-21-36(24)29-20-19-28(33)27(31(29)34)23-38-39(32(2,3)4,25-15-8-6-9-16-25)26-17-10-7-11-18-26/h6-12,14-21H,5,13,22-23H2,1-4H3,(H,35,37)
• InChIKey: JQTCDEMAZGZSOC-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 43.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
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 N-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methyl]butanamide?

The IUPAC name of N-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methyl]butanamide (CID 18321822) is N-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methyl]butanamide.

What is the SMILES notation for N-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methyl]butanamide?

The canonical SMILES for N-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methyl]butanamide is CCCC(=O)NCc1cccn1-c1ccc(Cl)c(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1Cl.

What is the InChIKey of N-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methyl]butanamide?

The InChIKey is JQTCDEMAZGZSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N2O2Si/c1-5-13-30(37)35-22-24-14-12-21-36(24)29-20-19-28(33)27(31(29)34)23-38-39(32(2,3)4,25-15-8-6-9-16-25)26-17-10-7-11-18-26/h6-12,14-21H,5,13,22-23H2,1-4H3,(H,35,37).

What are the key properties of N-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methyl]butanamide?

N-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methyl]butanamide has a molecular weight of 579.64 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methyl]butanamide is sourced from PubChem (CID 18321822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).