5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one

C28H39O5PSi — CID 58521173

IUPAC5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
SMILESCCc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(C)(=O)Oc1ccccc1)C(=O)OC2
InChIInChI=1S/C28H39O5PSi/c1-8-23-21(3)25-18-32-28(29)26(25)27(31-16-17-35(5,6)7)24(23)15-14-20(2)19-34(4,30)33-22-12-10-9-11-13-22/h9-14H,8,15-19H2,1-7H3/b20-14+
InChIKeyFFVWMSLNRAUQEH-XSFVSMFZSA-N
MW514.68 g/mol
LogP7.42
Rot. Bonds11

About 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one

5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one (PubChem CID 58521173) has the molecular formula C28H39O5PSi and a molecular weight of 514.68 g/mol. Its IUPAC name is 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
PubChem CID58521173
Molecular FormulaC28H39O5PSi
Molecular Weight514.68 g/mol
Exact Mass514.23
IUPAC Name5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
SMILESCCc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(C)(=O)Oc1ccccc1)C(=O)OC2
InChIInChI=1S/C28H39O5PSi/c1-8-23-21(3)25-18-32-28(29)26(25)27(31-16-17-35(5,6)7)24(23)15-14-20(2)19-34(4,30)33-22-12-10-9-11-13-22/h9-14H,8,15-19H2,1-7H3/b20-14+
InChIKeyFFVWMSLNRAUQEH-XSFVSMFZSA-N
XLogP7.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
The IUPAC name of 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one (CID 58521173) is 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
The canonical SMILES for 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one is CCc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(C)(=O)Oc1ccccc1)C(=O)OC2.
What is the InChIKey of 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
The InChIKey is FFVWMSLNRAUQEH-XSFVSMFZSA-N. The full InChI is InChI=1S/C28H39O5PSi/c1-8-23-21(3)25-18-32-28(29)26(25)27(31-16-17-35(5,6)7)24(23)15-14-20(2)19-34(4,30)33-22-12-10-9-11-13-22/h9-14H,8,15-19H2,1-7H3/b20-14+.
What are the key properties of 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one has a molecular weight of 514.68 g/mol, XLogP of 7.42, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one is sourced from PubChem (CID 58521173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).