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

C20H23IN2O2 — CID 11442305

IUPAC4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(I)ccc(OC)c21
InChIInChI=1S/C20H23IN2O2/c1-13(2)14-5-7-15(8-6-14)20-22-18-16(21)9-10-17(25-4)19(18)23(20)11-12-24-3/h5-10,13H,11-12H2,1-4H3
InChIKeyZZZVTUIMONYHOU-UHFFFAOYSA-N
MW450.32 g/mol
LogP5.09
Rot. Bonds6

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

4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole (PubChem CID 11442305) has the molecular formula C20H23IN2O2 and a molecular weight of 450.32 g/mol. Its IUPAC name is 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole.

Molecular Properties

Compound Name4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
PubChem CID11442305
Molecular FormulaC20H23IN2O2
Molecular Weight450.32 g/mol
Exact Mass450.08
IUPAC Name4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(I)ccc(OC)c21
InChIInChI=1S/C20H23IN2O2/c1-13(2)14-5-7-15(8-6-14)20-22-18-16(21)9-10-17(25-4)19(18)23(20)11-12-24-3/h5-10,13H,11-12H2,1-4H3
InChIKeyZZZVTUIMONYHOU-UHFFFAOYSA-N
XLogP5.09
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.32
LogP ≤ 55.09
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 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
The IUPAC name of 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole (CID 11442305) is 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole.
What is the SMILES notation for 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
The canonical SMILES for 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole is COCCn1c(-c2ccc(C(C)C)cc2)nc2c(I)ccc(OC)c21.
What is the InChIKey of 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
The InChIKey is ZZZVTUIMONYHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23IN2O2/c1-13(2)14-5-7-15(8-6-14)20-22-18-16(21)9-10-17(25-4)19(18)23(20)11-12-24-3/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole has a molecular weight of 450.32 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole is sourced from PubChem (CID 11442305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).