1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone

C18H14I2O3 — CID 10602323

IUPAC1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone
SMILESCCc1oc2ccccc2c1C(=O)Cc1cc(I)c(O)c(I)c1
InChIInChI=1S/C18H14I2O3/c1-2-15-17(11-5-3-4-6-16(11)23-15)14(21)9-10-7-12(19)18(22)13(20)8-10/h3-8,22H,2,9H2,1H3
InChIKeyVUMXLYNAVGDQKY-UHFFFAOYSA-N
MW532.12 g/mol
LogP5.34
Rot. Bonds4

About 1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone

1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone (PubChem CID 10602323) has the molecular formula C18H14I2O3 and a molecular weight of 532.12 g/mol. Its IUPAC name is 1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone.

Molecular Properties

Compound Name1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone
PubChem CID10602323
Molecular FormulaC18H14I2O3
Molecular Weight532.12 g/mol
Exact Mass531.90
IUPAC Name1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone
SMILESCCc1oc2ccccc2c1C(=O)Cc1cc(I)c(O)c(I)c1
InChIInChI=1S/C18H14I2O3/c1-2-15-17(11-5-3-4-6-16(11)23-15)14(21)9-10-7-12(19)18(22)13(20)8-10/h3-8,22H,2,9H2,1H3
InChIKeyVUMXLYNAVGDQKY-UHFFFAOYSA-N
XLogP5.34
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.12
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethyl-1-benzofuran-3-yl)-3-methylbutan-1-one
CID 62957846
(3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
CID 103219720
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen
CID 158208246
2-ethyl-1-(2-ethyl-1-benzofuran-3-yl)butan-1-one
CID 63497652
(4-hydroxy-3,5-diiodophenyl)-(2-methyl-1-benzofuran-3-yl)methanone
CID 10164183
ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate
CID 18355460
[2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate
CID 169438137
1-(2-ethyl-1-benzofuran-3-yl)-2-methylpentan-1-one
CID 63496415
1-(2-ethyl-1-benzofuran-3-yl)-3-piperidin-1-ylpropan-1-one;hydrochloride
CID 6603145
2-ethyl-N'-hydroxy-1-benzofuran-3-carboximidamide
CID 57368784
(4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
CID 63498188
4-[C-(2-ethyl-5-methyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol
CID 170600580

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone?
The IUPAC name of 1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone (CID 10602323) is 1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone.
What is the SMILES notation for 1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone?
The canonical SMILES for 1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone is CCc1oc2ccccc2c1C(=O)Cc1cc(I)c(O)c(I)c1.
What is the InChIKey of 1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone?
The InChIKey is VUMXLYNAVGDQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14I2O3/c1-2-15-17(11-5-3-4-6-16(11)23-15)14(21)9-10-7-12(19)18(22)13(20)8-10/h3-8,22H,2,9H2,1H3.
What are the key properties of 1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone?
1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone has a molecular weight of 532.12 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone is sourced from PubChem (CID 10602323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).