methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate

C25H37ClN2O3Si — CID 86747096

About methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate

methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate (PubChem CID 86747096) has the molecular formula C25H37ClN2O3Si and a molecular weight of 477.12 g/mol. Its IUPAC name is methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
• PubChem CID: 86747096
• Molecular Formula: C25H37ClN2O3Si
• Molecular Weight: 477.12 g/mol
• Exact Mass: 476.23
• IUPAC Name: methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
• SMILES: CCCCc1nc(CO[Si](C)(C)C(C)(C)C)c(/C=C/C(=O)OC)n1Cc1ccccc1Cl
• InChI: InChI=1S/C25H37ClN2O3Si/c1-8-9-14-23-27-21(18-31-32(6,7)25(2,3)4)22(15-16-24(29)30-5)28(23)17-19-12-10-11-13-20(19)26/h10-13,15-16H,8-9,14,17-18H2,1-7H3/b16-15+
• InChIKey: GQNHGHYKEVMAHK-FOCLMDBBSA-N
• XLogP: 6.64
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.12
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate (CID 86747096) is methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate is CCCCc1nc(CO[Si](C)(C)C(C)(C)C)c(/C=C/C(=O)OC)n1Cc1ccccc1Cl.

What is the InChIKey of methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate?

The InChIKey is GQNHGHYKEVMAHK-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H37ClN2O3Si/c1-8-9-14-23-27-21(18-31-32(6,7)25(2,3)4)22(15-16-24(29)30-5)28(23)17-19-12-10-11-13-20(19)26/h10-13,15-16H,8-9,14,17-18H2,1-7H3/b16-15+.

What are the key properties of methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate?

methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate has a molecular weight of 477.12 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 86747096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).