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

C23H34N2O3Si — CID 67849190

IUPACbenzyl (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate
SMILESCCCCc1ncc(/C=C/C(=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/b16-15+
InChIKeyXQJAMHQKCCNTKB-FOCLMDBBSA-N
MW414.62 g/mol
LogP5.39
Rot. Bonds11

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

benzyl (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate (PubChem CID 67849190) has the molecular formula C23H34N2O3Si and a molecular weight of 414.62 g/mol. Its IUPAC name is benzyl (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate
PubChem CID67849190
Molecular FormulaC23H34N2O3Si
Molecular Weight414.62 g/mol
Exact Mass414.23
IUPAC Namebenzyl (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate
SMILESCCCCc1ncc(/C=C/C(=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/b16-15+
InChIKeyXQJAMHQKCCNTKB-FOCLMDBBSA-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'}

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Related Compounds

ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
CID 67849152
benzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate
CID 141278976
(E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoate
CID 19936855
4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164677570
4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272
benzyl (E)-but-2-enoate
CID 5356259
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
benzyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 140721856
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
benzyl hex-2-enoate
CID 3828590
ethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate
CID 86618830

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate?
The IUPAC name of benzyl (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate (CID 67849190) is benzyl (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate?
The canonical SMILES for benzyl (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate is CCCCc1ncc(/C=C/C(=O)OCc2ccccc2)n1C(OCC)[Si](C)(C)C.
What is the InChIKey of benzyl (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate?
The InChIKey is XQJAMHQKCCNTKB-FOCLMDBBSA-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/b16-15+.
What are the key properties of benzyl (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate?
benzyl (E)-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 (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 67849190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).