methyl 4-[(E)-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]ethenyl]benzoate

C23H33NO2Si — CID 101399274

IUPACmethyl 4-[(E)-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2ccn([Si](C(C)C)(C(C)C)C(C)C)c2)cc1
InChIInChI=1S/C23H33NO2Si/c1-17(2)27(18(3)4,19(5)6)24-15-14-21(16-24)9-8-20-10-12-22(13-11-20)23(25)26-7/h8-19H,1-7H3/b9-8+
InChIKeyZTTYEACETJZCIN-CMDGGOBGSA-N
MW383.61 g/mol
LogP6.47
Rot. Bonds7

About methyl 4-[(E)-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]ethenyl]benzoate

methyl 4-[(E)-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]ethenyl]benzoate (PubChem CID 101399274) has the molecular formula C23H33NO2Si and a molecular weight of 383.61 g/mol. Its IUPAC name is methyl 4-[(E)-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]ethenyl]benzoate
PubChem CID101399274
Molecular FormulaC23H33NO2Si
Molecular Weight383.61 g/mol
Exact Mass383.23
IUPAC Namemethyl 4-[(E)-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2ccn([Si](C(C)C)(C(C)C)C(C)C)c2)cc1
InChIInChI=1S/C23H33NO2Si/c1-17(2)27(18(3)4,19(5)6)24-15-14-21(16-24)9-8-20-10-12-22(13-11-20)23(25)26-7/h8-19H,1-7H3/b9-8+
InChIKeyZTTYEACETJZCIN-CMDGGOBGSA-N
XLogP6.47
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.61
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 68977211
methyl 4-but-1-enylbenzoate
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methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
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methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
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methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
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CID 23294752

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]ethenyl]benzoate (CID 101399274) is methyl 4-[(E)-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2ccn([Si](C(C)C)(C(C)C)C(C)C)c2)cc1.
What is the InChIKey of methyl 4-[(E)-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]ethenyl]benzoate?
The InChIKey is ZTTYEACETJZCIN-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H33NO2Si/c1-17(2)27(18(3)4,19(5)6)24-15-14-21(16-24)9-8-20-10-12-22(13-11-20)23(25)26-7/h8-19H,1-7H3/b9-8+.
What are the key properties of methyl 4-[(E)-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]ethenyl]benzoate?
methyl 4-[(E)-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]ethenyl]benzoate has a molecular weight of 383.61 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]ethenyl]benzoate is sourced from PubChem (CID 101399274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).