(E)-2-ethyl-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-3-enal

C21H30O5Si — CID 123504024

IUPAC(E)-2-ethyl-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-3-enal
SMILESCCC(C=O)/C=C/c1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2
InChIInChI=1S/C21H30O5Si/c1-7-15(12-22)8-9-16-19(24-3)14(2)17-13-26-21(23)18(17)20(16)25-10-11-27(4,5)6/h8-9,12,15H,7,10-11,13H2,1-6H3/b9-8+
InChIKeyQESIKWXWWPIHHA-CMDGGOBGSA-N
MW390.55 g/mol
LogP4.63
Rot. Bonds9

About (E)-2-ethyl-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-3-enal

(E)-2-ethyl-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-3-enal (PubChem CID 123504024) has the molecular formula C21H30O5Si and a molecular weight of 390.55 g/mol. Its IUPAC name is (E)-2-ethyl-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-3-enal.

Molecular Properties

Compound Name(E)-2-ethyl-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-3-enal
PubChem CID123504024
Molecular FormulaC21H30O5Si
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name(E)-2-ethyl-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-3-enal
SMILESCCC(C=O)/C=C/c1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2
InChIInChI=1S/C21H30O5Si/c1-7-15(12-22)8-9-16-19(24-3)14(2)17-13-26-21(23)18(17)20(16)25-10-11-27(4,5)6/h8-9,12,15H,7,10-11,13H2,1-6H3/b9-8+
InChIKeyQESIKWXWWPIHHA-CMDGGOBGSA-N
XLogP4.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-ethyl-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-3-enal?
The IUPAC name of (E)-2-ethyl-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-3-enal (CID 123504024) is (E)-2-ethyl-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-3-enal.
What is the SMILES notation for (E)-2-ethyl-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-3-enal?
The canonical SMILES for (E)-2-ethyl-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-3-enal is CCC(C=O)/C=C/c1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.
What is the InChIKey of (E)-2-ethyl-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-3-enal?
The InChIKey is QESIKWXWWPIHHA-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H30O5Si/c1-7-15(12-22)8-9-16-19(24-3)14(2)17-13-26-21(23)18(17)20(16)25-10-11-27(4,5)6/h8-9,12,15H,7,10-11,13H2,1-6H3/b9-8+.
What are the key properties of (E)-2-ethyl-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-3-enal?
(E)-2-ethyl-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-3-enal has a molecular weight of 390.55 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethyl-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-3-enal is sourced from PubChem (CID 123504024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).