[3-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide

C21H16ClIN4O4 — CID 24846467

IUPAC[3-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide
SMILESCOc1ccc(-c2nn(C(=O)c3ccccc3O)[n+](-c3ccc(Cl)cc3)n2)cc1O.[I-]
InChIInChI=1S/C21H15ClN4O4.HI/c1-30-19-11-6-13(12-18(19)28)20-23-25(15-9-7-14(22)8-10-15)26(24-20)21(29)16-4-2-3-5-17(16)27;/h2-12H,1H3,(H-,27,28,29);1H
InChIKeyUIFAUOMNQLHFNW-UHFFFAOYSA-N
MW550.74 g/mol
LogP-0.01
Rot. Bonds4

About [3-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide

[3-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide (PubChem CID 24846467) has the molecular formula C21H16ClIN4O4 and a molecular weight of 550.74 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide
PubChem CID24846467
Molecular FormulaC21H16ClIN4O4
Molecular Weight550.74 g/mol
Exact Mass549.99
IUPAC Name[3-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide
SMILESCOc1ccc(-c2nn(C(=O)c3ccccc3O)[n+](-c3ccc(Cl)cc3)n2)cc1O.[I-]
InChIInChI=1S/C21H15ClN4O4.HI/c1-30-19-11-6-13(12-18(19)28)20-23-25(15-9-7-14(22)8-10-15)26(24-20)21(29)16-4-2-3-5-17(16)27;/h2-12H,1H3,(H-,27,28,29);1H
InChIKeyUIFAUOMNQLHFNW-UHFFFAOYSA-N
XLogP-0.01
TPSA101.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.74
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
The IUPAC name of [3-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide (CID 24846467) is [3-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
The canonical SMILES for [3-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide is COc1ccc(-c2nn(C(=O)c3ccccc3O)[n+](-c3ccc(Cl)cc3)n2)cc1O.[I-].
What is the InChIKey of [3-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
The InChIKey is UIFAUOMNQLHFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O4.HI/c1-30-19-11-6-13(12-18(19)28)20-23-25(15-9-7-14(22)8-10-15)26(24-20)21(29)16-4-2-3-5-17(16)27;/h2-12H,1H3,(H-,27,28,29);1H.
What are the key properties of [3-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
[3-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide has a molecular weight of 550.74 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide is sourced from PubChem (CID 24846467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).