[4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium

C21H34O3PSi+ — CID 163917628

IUPAC[4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium
SMILESCCc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=C(C)C[PH3+])C(=O)OC2
InChIInChI=1S/C21H33O3PSi/c1-7-16-15(3)18-12-24-21(22)19(18)20(23-10-11-26(4,5)6)17(16)9-8-14(2)13-25/h8H,7,9-13,25H2,1-6H3/p+1
InChIKeyQXQFSCCYQSQEEW-UHFFFAOYSA-O
MW393.56 g/mol
LogP5.04
Rot. Bonds8

About [4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium

[4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium (PubChem CID 163917628) has the molecular formula C21H34O3PSi+ and a molecular weight of 393.56 g/mol. Its IUPAC name is [4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium.

Molecular Properties

Compound Name[4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium
PubChem CID163917628
Molecular FormulaC21H34O3PSi+
Molecular Weight393.56 g/mol
Exact Mass393.20
IUPAC Name[4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium
SMILESCCc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=C(C)C[PH3+])C(=O)OC2
InChIInChI=1S/C21H33O3PSi/c1-7-16-15(3)18-12-24-21(22)19(18)20(23-10-11-26(4,5)6)17(16)9-8-14(2)13-25/h8H,7,9-13,25H2,1-6H3/p+1
InChIKeyQXQFSCCYQSQEEW-UHFFFAOYSA-O
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

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
6-[(E)-4-bromo-3-methylbut-2-enyl]-5-ethyl-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]phosphonic acid
CID 161375927
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 57459869
(E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;5-ethyl-6-[(E)-3-(hydroxymethyl)pent-2-enyl]-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;methanol
CID 161244705
(E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal
CID 159454778
6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 142968539
2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 142962335
6-[(E)-4-(3,3-dihydroxyoxiran-2-yl)-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 163708457
5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;thiourea
CID 161341274
4-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]butanal
CID 142962638
6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 59794616
2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde
CID 57478686

Frequently Asked Questions

What is the IUPAC name of [4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium?
The IUPAC name of [4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium (CID 163917628) is [4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium.
What is the SMILES notation for [4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium?
The canonical SMILES for [4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium is CCc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=C(C)C[PH3+])C(=O)OC2.
What is the InChIKey of [4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium?
The InChIKey is QXQFSCCYQSQEEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33O3PSi/c1-7-16-15(3)18-12-24-21(22)19(18)20(23-10-11-26(4,5)6)17(16)9-8-14(2)13-25/h8H,7,9-13,25H2,1-6H3/p+1.
What are the key properties of [4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium?
[4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium has a molecular weight of 393.56 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium is sourced from PubChem (CID 163917628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).