1-[(2-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole

C23H21IN2O3 — CID 19353976

IUPAC1-[(2-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
SMILESCOc1cc(-c2nc3ccccc3n2Cc2ccccc2I)cc(OC)c1OC
InChIInChI=1S/C23H21IN2O3/c1-27-20-12-16(13-21(28-2)22(20)29-3)23-25-18-10-6-7-11-19(18)26(23)14-15-8-4-5-9-17(15)24/h4-13H,14H2,1-3H3
InChIKeyPXFMLELVAMOYNE-UHFFFAOYSA-N
MW500.34 g/mol
LogP5.38
Rot. Bonds6

About 1-[(2-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole

1-[(2-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole (PubChem CID 19353976) has the molecular formula C23H21IN2O3 and a molecular weight of 500.34 g/mol. Its IUPAC name is 1-[(2-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole.

Molecular Properties

Compound Name1-[(2-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
PubChem CID19353976
Molecular FormulaC23H21IN2O3
Molecular Weight500.34 g/mol
Exact Mass500.06
IUPAC Name1-[(2-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
SMILESCOc1cc(-c2nc3ccccc3n2Cc2ccccc2I)cc(OC)c1OC
InChIInChI=1S/C23H21IN2O3/c1-27-20-12-16(13-21(28-2)22(20)29-3)23-25-18-10-6-7-11-19(18)26(23)14-15-8-4-5-9-17(15)24/h4-13H,14H2,1-3H3
InChIKeyPXFMLELVAMOYNE-UHFFFAOYSA-N
XLogP5.38
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.34
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 20930588
1-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 888632
3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-ol;hydrochloride
CID 19353933
1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 17001619
4-(1-ethylbenzimidazol-2-yl)-2,6-dimethoxyphenol
CID 135574032
1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 17001614
1-[(2-methoxyphenyl)methyl]-2-methylbenzimidazole
CID 940002
1-[(2-methylphenyl)methyl]-2-phenylbenzimidazole
CID 1320430
2-(4-methylphenyl)-1-(naphthalen-1-ylmethyl)benzimidazole
CID 18878804
1-[(2-methoxyphenyl)methyl]-2-thiophen-2-ylbenzimidazole
CID 17000268
2-(3-methylphenyl)-1-[(2-methylphenyl)methyl]benzimidazole
CID 17000755
2-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)benzimidazole
CID 2946907

Frequently Asked Questions

What is the IUPAC name of 1-[(2-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The IUPAC name of 1-[(2-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole (CID 19353976) is 1-[(2-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole.
What is the SMILES notation for 1-[(2-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The canonical SMILES for 1-[(2-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole is COc1cc(-c2nc3ccccc3n2Cc2ccccc2I)cc(OC)c1OC.
What is the InChIKey of 1-[(2-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The InChIKey is PXFMLELVAMOYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21IN2O3/c1-27-20-12-16(13-21(28-2)22(20)29-3)23-25-18-10-6-7-11-19(18)26(23)14-15-8-4-5-9-17(15)24/h4-13H,14H2,1-3H3.
What are the key properties of 1-[(2-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
1-[(2-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole has a molecular weight of 500.34 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole is sourced from PubChem (CID 19353976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).