ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate

C20H16I2O5 — CID 18355460

IUPACethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate
SMILESCCOC(=O)CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C20H16I2O5/c1-2-26-17(23)8-7-16-18(12-5-3-4-6-15(12)27-16)19(24)11-9-13(21)20(25)14(22)10-11/h3-6,9-10,25H,2,7-8H2,1H3
InChIKeyKJEOQZCJVUOFHQ-UHFFFAOYSA-N
MW590.15 g/mol
LogP5.07
Rot. Bonds6

About ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate

ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate (PubChem CID 18355460) has the molecular formula C20H16I2O5 and a molecular weight of 590.15 g/mol. Its IUPAC name is ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate
PubChem CID18355460
Molecular FormulaC20H16I2O5
Molecular Weight590.15 g/mol
Exact Mass589.91
IUPAC Nameethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate
SMILESCCOC(=O)CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C20H16I2O5/c1-2-26-17(23)8-7-16-18(12-5-3-4-6-15(12)27-16)19(24)11-9-13(21)20(25)14(22)10-11/h3-6,9-10,25H,2,7-8H2,1H3
InChIKeyKJEOQZCJVUOFHQ-UHFFFAOYSA-N
XLogP5.07
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.15
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-3,5-diiodophenyl)-(2-methyl-1-benzofuran-3-yl)methanone
CID 10164183
(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone
CID 158061033
3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide
CID 161065087
(2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone
CID 54236675
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen
CID 158208246
1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone
CID 10602323
(3,5-diamino-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(4-hydroxy-3,5-diiodophenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone
CID 159458102
(3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
CID 103219720
6-[3-(4-hydroxy-3,5-diiodobenzoyl)-6-(3-phenylprop-1-en-2-yloxy)-1-benzofuran-2-yl]hexanamide
CID 161035221
[(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate
CID 11599975
bis(2-hexyl-1-benzofuran-3-yl)methanone
CID 102288992
2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetaldehyde
CID 89140319

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate?
The IUPAC name of ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate (CID 18355460) is ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate?
The canonical SMILES for ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate is CCOC(=O)CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1.
What is the InChIKey of ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate?
The InChIKey is KJEOQZCJVUOFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16I2O5/c1-2-26-17(23)8-7-16-18(12-5-3-4-6-15(12)27-16)19(24)11-9-13(21)20(25)14(22)10-11/h3-6,9-10,25H,2,7-8H2,1H3.
What are the key properties of ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate?
ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate has a molecular weight of 590.15 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate is sourced from PubChem (CID 18355460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).