4-[C-(2-ethyl-5-methyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol

C18H15I2NO3 — CID 170600580

IUPAC4-[C-(2-ethyl-5-methyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol
SMILESCCc1oc2ccc(C)cc2c1C(=NO)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C18H15I2NO3/c1-3-14-16(11-6-9(2)4-5-15(11)24-14)17(21-23)10-7-12(19)18(22)13(20)8-10/h4-8,22-23H,3H2,1-2H3
InChIKeyXAIOBSUCLZUOSC-UHFFFAOYSA-N
MW547.13 g/mol
LogP5.45
Rot. Bonds3

About 4-[C-(2-ethyl-5-methyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol

4-[C-(2-ethyl-5-methyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol (PubChem CID 170600580) has the molecular formula C18H15I2NO3 and a molecular weight of 547.13 g/mol. Its IUPAC name is 4-[C-(2-ethyl-5-methyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol.

Molecular Properties

Compound Name4-[C-(2-ethyl-5-methyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol
PubChem CID170600580
Molecular FormulaC18H15I2NO3
Molecular Weight547.13 g/mol
Exact Mass546.91
IUPAC Name4-[C-(2-ethyl-5-methyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol
SMILESCCc1oc2ccc(C)cc2c1C(=NO)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C18H15I2NO3/c1-3-14-16(11-6-9(2)4-5-15(11)24-14)17(21-23)10-7-12(19)18(22)13(20)8-10/h4-8,22-23H,3H2,1-2H3
InChIKeyXAIOBSUCLZUOSC-UHFFFAOYSA-N
XLogP5.45
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.13
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[C-(2-ethyl-5-methyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol?
The IUPAC name of 4-[C-(2-ethyl-5-methyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol (CID 170600580) is 4-[C-(2-ethyl-5-methyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol.
What is the SMILES notation for 4-[C-(2-ethyl-5-methyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol?
The canonical SMILES for 4-[C-(2-ethyl-5-methyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol is CCc1oc2ccc(C)cc2c1C(=NO)c1cc(I)c(O)c(I)c1.
What is the InChIKey of 4-[C-(2-ethyl-5-methyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol?
The InChIKey is XAIOBSUCLZUOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15I2NO3/c1-3-14-16(11-6-9(2)4-5-15(11)24-14)17(21-23)10-7-12(19)18(22)13(20)8-10/h4-8,22-23H,3H2,1-2H3.
What are the key properties of 4-[C-(2-ethyl-5-methyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol?
4-[C-(2-ethyl-5-methyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol has a molecular weight of 547.13 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-(2-ethyl-5-methyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol is sourced from PubChem (CID 170600580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).