2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole

C18H19IN2O2 — CID 168555067

IUPAC2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole
SMILESCCCOc1c(I)cc(-c2nc3ccccc3[nH]2)cc1OCC
InChIInChI=1S/C18H19IN2O2/c1-3-9-23-17-13(19)10-12(11-16(17)22-4-2)18-20-14-7-5-6-8-15(14)21-18/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyKIZAKOUOBKGLKQ-UHFFFAOYSA-N
MW422.27 g/mol
LogP5.02
Rot. Bonds6

About 2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole

2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole (PubChem CID 168555067) has the molecular formula C18H19IN2O2 and a molecular weight of 422.27 g/mol. Its IUPAC name is 2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole
PubChem CID168555067
Molecular FormulaC18H19IN2O2
Molecular Weight422.27 g/mol
Exact Mass422.05
IUPAC Name2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole
SMILESCCCOc1c(I)cc(-c2nc3ccccc3[nH]2)cc1OCC
InChIInChI=1S/C18H19IN2O2/c1-3-9-23-17-13(19)10-12(11-16(17)22-4-2)18-20-14-7-5-6-8-15(14)21-18/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyKIZAKOUOBKGLKQ-UHFFFAOYSA-N
XLogP5.02
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.27
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetonitrile
CID 168555061
2-(4-methyl-3-propoxyphenyl)-1H-benzimidazole
CID 168553903
methyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate
CID 168555138
2-(4-methoxy-3-propoxyphenyl)-1H-benzimidazole
CID 110539403
2-(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)-1H-benzimidazole
CID 168554525
2-(4-ethoxy-3-iodo-5-methoxyphenyl)-3H-quinazolin-4-one
CID 168552547
2-(5-bromo-2-ethoxy-3-iodophenyl)-1H-benzimidazole
CID 168555083
2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole
CID 19224134
4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenol
CID 136663190
2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-benzimidazole
CID 19224198
2-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-3H-quinazolin-4-one
CID 168551953
2-(3-ethoxyphenyl)-1H-benzimidazole
CID 19224120

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole?
The IUPAC name of 2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole (CID 168555067) is 2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole.
What is the SMILES notation for 2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole?
The canonical SMILES for 2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole is CCCOc1c(I)cc(-c2nc3ccccc3[nH]2)cc1OCC.
What is the InChIKey of 2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole?
The InChIKey is KIZAKOUOBKGLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2O2/c1-3-9-23-17-13(19)10-12(11-16(17)22-4-2)18-20-14-7-5-6-8-15(14)21-18/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,21).
What are the key properties of 2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole?
2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole has a molecular weight of 422.27 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole is sourced from PubChem (CID 168555067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).