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

C17H12ClI2NO3 — CID 170600576

IUPAC4-[(Z)-C-(5-chloro-2-ethyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol
SMILESCCc1oc2ccc(Cl)cc2c1/C(=N\O)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C17H12ClI2NO3/c1-2-13-15(10-7-9(18)3-4-14(10)24-13)16(21-23)8-5-11(19)17(22)12(20)6-8/h3-7,22-23H,2H2,1H3/b21-16-
InChIKeyBKLATMFHELQARU-PGMHBOJBSA-N
MW567.55 g/mol
LogP5.79
Rot. Bonds3

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

4-[(Z)-C-(5-chloro-2-ethyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol (PubChem CID 170600576) has the molecular formula C17H12ClI2NO3 and a molecular weight of 567.55 g/mol. Its IUPAC name is 4-[(Z)-C-(5-chloro-2-ethyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol.

Molecular Properties

Compound Name4-[(Z)-C-(5-chloro-2-ethyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol
PubChem CID170600576
Molecular FormulaC17H12ClI2NO3
Molecular Weight567.55 g/mol
Exact Mass566.86
IUPAC Name4-[(Z)-C-(5-chloro-2-ethyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol
SMILESCCc1oc2ccc(Cl)cc2c1/C(=N\O)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C17H12ClI2NO3/c1-2-13-15(10-7-9(18)3-4-14(10)24-13)16(21-23)8-5-11(19)17(22)12(20)6-8/h3-7,22-23H,2H2,1H3/b21-16-
InChIKeyBKLATMFHELQARU-PGMHBOJBSA-N
XLogP5.79
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.55
LogP ≤ 55.79
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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Related Compounds

4-[C-(2-ethyl-5-methyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol
CID 170600580
(3-bromo-4-hydroxyphenyl)-(5-chloro-2-ethyl-1-benzofuran-3-yl)methanone
CID 71512296
1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone
CID 10602323
(3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
CID 103219720
6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one
CID 137316863
(5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512091
2-ethyl-N'-hydroxy-1-benzofuran-3-carboximidamide
CID 57368784
(6-chloro-2-ethyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 177260397
4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile
CID 139937840
ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate
CID 18355460
(5-bromo-2-ethyl-1-benzofuran-3-yl)-pyridin-4-ylmethanone
CID 21489269
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-hydroxy-1-benzofuran-3-yl)methanone;(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-6-methyl-1-benzofuran-3-yl)methanone;(2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone;(4-hydroxy-3,5-diiodophenyl)-(2-methyl-1-benzofuran-3-yl)methanone;(4-hydroxy-3,5-diiodophenyl)-[2-(2-methylpropyl)-1-benzofuran-3-yl]methanone;(4-hydroxy-3-iodophenyl)-(2-methyl-1-benzofuran-3-yl)methanone
CID 159924231

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-C-(5-chloro-2-ethyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol?
The IUPAC name of 4-[(Z)-C-(5-chloro-2-ethyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol (CID 170600576) is 4-[(Z)-C-(5-chloro-2-ethyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol.
What is the SMILES notation for 4-[(Z)-C-(5-chloro-2-ethyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol?
The canonical SMILES for 4-[(Z)-C-(5-chloro-2-ethyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol is CCc1oc2ccc(Cl)cc2c1/C(=N\O)c1cc(I)c(O)c(I)c1.
What is the InChIKey of 4-[(Z)-C-(5-chloro-2-ethyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol?
The InChIKey is BKLATMFHELQARU-PGMHBOJBSA-N. The full InChI is InChI=1S/C17H12ClI2NO3/c1-2-13-15(10-7-9(18)3-4-14(10)24-13)16(21-23)8-5-11(19)17(22)12(20)6-8/h3-7,22-23H,2H2,1H3/b21-16-.
What are the key properties of 4-[(Z)-C-(5-chloro-2-ethyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol?
4-[(Z)-C-(5-chloro-2-ethyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol has a molecular weight of 567.55 g/mol, XLogP of 5.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-C-(5-chloro-2-ethyl-1-benzofuran-3-yl)-N-hydroxycarbonimidoyl]-2,6-diiodophenol is sourced from PubChem (CID 170600576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).