5-bromo-4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole

C20H22BrIN2O2 — CID 11191770

IUPAC5-bromo-4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(I)c(Br)cc(OC)c21
InChIInChI=1S/C20H22BrIN2O2/c1-12(2)13-5-7-14(8-6-13)20-23-18-17(22)15(21)11-16(26-4)19(18)24(20)9-10-25-3/h5-8,11-12H,9-10H2,1-4H3
InChIKeyZWARNCTVCBFBMZ-UHFFFAOYSA-N
MW529.22 g/mol
LogP5.85
Rot. Bonds6

About 5-bromo-4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole

5-bromo-4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole (PubChem CID 11191770) has the molecular formula C20H22BrIN2O2 and a molecular weight of 529.22 g/mol. Its IUPAC name is 5-bromo-4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole.

Molecular Properties

Compound Name5-bromo-4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
PubChem CID11191770
Molecular FormulaC20H22BrIN2O2
Molecular Weight529.22 g/mol
Exact Mass527.99
IUPAC Name5-bromo-4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(I)c(Br)cc(OC)c21
InChIInChI=1S/C20H22BrIN2O2/c1-12(2)13-5-7-14(8-6-13)20-23-18-17(22)15(21)11-16(26-4)19(18)24(20)9-10-25-3/h5-8,11-12H,9-10H2,1-4H3
InChIKeyZWARNCTVCBFBMZ-UHFFFAOYSA-N
XLogP5.85
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.22
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
The IUPAC name of 5-bromo-4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole (CID 11191770) is 5-bromo-4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole.
What is the SMILES notation for 5-bromo-4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
The canonical SMILES for 5-bromo-4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole is COCCn1c(-c2ccc(C(C)C)cc2)nc2c(I)c(Br)cc(OC)c21.
What is the InChIKey of 5-bromo-4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
The InChIKey is ZWARNCTVCBFBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrIN2O2/c1-12(2)13-5-7-14(8-6-13)20-23-18-17(22)15(21)11-16(26-4)19(18)24(20)9-10-25-3/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 5-bromo-4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
5-bromo-4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole has a molecular weight of 529.22 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole is sourced from PubChem (CID 11191770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).