benzyl 3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate

C23H34N2O3Si — CID 54483046

IUPACbenzyl 3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate
SMILESCCCCc1ncc(C=CC(=O)OCc2ccccc2)n1C(OCC)[Si](C)(C)C
InChIInChI=1S/C23H34N2O3Si/c1-6-8-14-21-24-17-20(25(21)23(27-7-2)29(3,4)5)15-16-22(26)28-18-19-12-10-9-11-13-19/h9-13,15-17,23H,6-8,14,18H2,1-5H3
InChIKeyXQJAMHQKCCNTKB-UHFFFAOYSA-N
MW414.62 g/mol
LogP5.39
Rot. Bonds11

About benzyl 3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate

benzyl 3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate (PubChem CID 54483046) has the molecular formula C23H34N2O3Si and a molecular weight of 414.62 g/mol. Its IUPAC name is benzyl 3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namebenzyl 3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate
PubChem CID54483046
Molecular FormulaC23H34N2O3Si
Molecular Weight414.62 g/mol
Exact Mass414.23
IUPAC Namebenzyl 3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate
SMILESCCCCc1ncc(C=CC(=O)OCc2ccccc2)n1C(OCC)[Si](C)(C)C
InChIInChI=1S/C23H34N2O3Si/c1-6-8-14-21-24-17-20(25(21)23(27-7-2)29(3,4)5)15-16-22(26)28-18-19-12-10-9-11-13-19/h9-13,15-17,23H,6-8,14,18H2,1-5H3
InChIKeyXQJAMHQKCCNTKB-UHFFFAOYSA-N
XLogP5.39
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.62
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate?
The IUPAC name of benzyl 3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate (CID 54483046) is benzyl 3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate.
What is the SMILES notation for benzyl 3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate?
The canonical SMILES for benzyl 3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate is CCCCc1ncc(C=CC(=O)OCc2ccccc2)n1C(OCC)[Si](C)(C)C.
What is the InChIKey of benzyl 3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate?
The InChIKey is XQJAMHQKCCNTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3Si/c1-6-8-14-21-24-17-20(25(21)23(27-7-2)29(3,4)5)15-16-22(26)28-18-19-12-10-9-11-13-19/h9-13,15-17,23H,6-8,14,18H2,1-5H3.
What are the key properties of benzyl 3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate?
benzyl 3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate has a molecular weight of 414.62 g/mol, XLogP of 5.39, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 54483046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).