(E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite

C19H25IO4S — CID 143041225

IUPAC(E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite
SMILESCC/C(C=O)=C\Cc1c(O)c2c(c(C)c1CC)COC2=O.CCSI
InChIInChI=1S/C17H20O4.C2H5IS/c1-4-11(8-18)6-7-13-12(5-2)10(3)14-9-21-17(20)15(14)16(13)19;1-2-4-3/h6,8,19H,4-5,7,9H2,1-3H3;2H2,1H3/b11-6+;
InChIKeyPYHPQFHGBJEMJF-ICSBZGNSSA-N
MW476.38 g/mol
LogP5.10
Rot. Bonds6

About (E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite

(E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite (PubChem CID 143041225) has the molecular formula C19H25IO4S and a molecular weight of 476.38 g/mol. Its IUPAC name is (E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite.

Molecular Properties

Compound Name(E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite
PubChem CID143041225
Molecular FormulaC19H25IO4S
Molecular Weight476.38 g/mol
Exact Mass476.05
IUPAC Name(E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite
SMILESCC/C(C=O)=C\Cc1c(O)c2c(c(C)c1CC)COC2=O.CCSI
InChIInChI=1S/C17H20O4.C2H5IS/c1-4-11(8-18)6-7-13-12(5-2)10(3)14-9-21-17(20)15(14)16(13)19;1-2-4-3/h6,8,19H,4-5,7,9H2,1-3H3;2H2,1H3/b11-6+;
InChIKeyPYHPQFHGBJEMJF-ICSBZGNSSA-N
XLogP5.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid
CID 67011550
(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-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one
CID 86610204
2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid
CID 67010234
[4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methoxyphosphinic acid
CID 72563637
[(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid
CID 142962725
2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite
CID 142962659
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal
CID 173213647
7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 142962688
2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonous acid
CID 143041203

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite?
The IUPAC name of (E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite (CID 143041225) is (E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite.
What is the SMILES notation for (E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite?
The canonical SMILES for (E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite is CC/C(C=O)=C\Cc1c(O)c2c(c(C)c1CC)COC2=O.CCSI.
What is the InChIKey of (E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite?
The InChIKey is PYHPQFHGBJEMJF-ICSBZGNSSA-N. The full InChI is InChI=1S/C17H20O4.C2H5IS/c1-4-11(8-18)6-7-13-12(5-2)10(3)14-9-21-17(20)15(14)16(13)19;1-2-4-3/h6,8,19H,4-5,7,9H2,1-3H3;2H2,1H3/b11-6+;.
What are the key properties of (E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite?
(E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite has a molecular weight of 476.38 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite is sourced from PubChem (CID 143041225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).