methyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate

C17H15IN2O4 — CID 168555138

IUPACmethyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(I)cc(-c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C17H15IN2O4/c1-22-14-8-10(7-11(18)16(14)24-9-15(21)23-2)17-19-12-5-3-4-6-13(12)20-17/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyUGXXFJMOQUAVNT-UHFFFAOYSA-N
MW438.22 g/mol
LogP3.39
Rot. Bonds5

About methyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate

methyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 168555138) has the molecular formula C17H15IN2O4 and a molecular weight of 438.22 g/mol. Its IUPAC name is methyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate
PubChem CID168555138
Molecular FormulaC17H15IN2O4
Molecular Weight438.22 g/mol
Exact Mass438.01
IUPAC Namemethyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(I)cc(-c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C17H15IN2O4/c1-22-14-8-10(7-11(18)16(14)24-9-15(21)23-2)17-19-12-5-3-4-6-13(12)20-17/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyUGXXFJMOQUAVNT-UHFFFAOYSA-N
XLogP3.39
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.22
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenoxy]acetate
CID 168555121
2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetonitrile
CID 168555061
4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenol
CID 136663190
2-[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenoxy]acetamide
CID 168555021
2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole
CID 168555067
2-(4-ethoxy-3-iodo-5-methoxyphenyl)-3H-quinazolin-4-one
CID 168552547
2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1H-benzimidazole
CID 110535118
[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate
CID 168554773
methyl 2-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]acetate
CID 168554534
2-[4-(1H-benzimidazol-2-yl)-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 168554153
2-(3-fluoro-4,5-dimethoxyphenyl)-1H-benzimidazole
CID 168555207
2-[4-(1H-benzimidazol-2-yl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168554991

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate (CID 168555138) is methyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate is COC(=O)COc1c(I)cc(-c2nc3ccccc3[nH]2)cc1OC.
What is the InChIKey of methyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate?
The InChIKey is UGXXFJMOQUAVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN2O4/c1-22-14-8-10(7-11(18)16(14)24-9-15(21)23-2)17-19-12-5-3-4-6-13(12)20-17/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate?
methyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 438.22 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 168555138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).