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

C22H18ClIN4O4 — CID 24846465

IUPAC[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide
SMILESCOc1ccc(-c2nn(C(=O)c3ccccc3O)[n+](-c3ccc(Cl)cc3)n2)cc1OC.[I-]
InChIInChI=1S/C22H17ClN4O4.HI/c1-30-19-12-7-14(13-20(19)31-2)21-24-26(16-10-8-15(23)9-11-16)27(25-21)22(29)17-5-3-4-6-18(17)28;/h3-13H,1-2H3;1H
InChIKeyCXWYKKOXCSDJOG-UHFFFAOYSA-N
MW564.77 g/mol
LogP0.29
Rot. Bonds5

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

[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide (PubChem CID 24846465) has the molecular formula C22H18ClIN4O4 and a molecular weight of 564.77 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide
PubChem CID24846465
Molecular FormulaC22H18ClIN4O4
Molecular Weight564.77 g/mol
Exact Mass564.01
IUPAC Name[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide
SMILESCOc1ccc(-c2nn(C(=O)c3ccccc3O)[n+](-c3ccc(Cl)cc3)n2)cc1OC.[I-]
InChIInChI=1S/C22H17ClN4O4.HI/c1-30-19-12-7-14(13-20(19)31-2)21-24-26(16-10-8-15(23)9-11-16)27(25-21)22(29)17-5-3-4-6-18(17)28;/h3-13H,1-2H3;1H
InChIKeyCXWYKKOXCSDJOG-UHFFFAOYSA-N
XLogP0.29
TPSA90.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.77
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
The IUPAC name of [3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide (CID 24846465) is [3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
The canonical SMILES for [3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide is COc1ccc(-c2nn(C(=O)c3ccccc3O)[n+](-c3ccc(Cl)cc3)n2)cc1OC.[I-].
What is the InChIKey of [3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
The InChIKey is CXWYKKOXCSDJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O4.HI/c1-30-19-12-7-14(13-20(19)31-2)21-24-26(16-10-8-15(23)9-11-16)27(25-21)22(29)17-5-3-4-6-18(17)28;/h3-13H,1-2H3;1H.
What are the key properties of [3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide has a molecular weight of 564.77 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide is sourced from PubChem (CID 24846465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).