5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazole-4-carbaldehyde

C13H11Cl2IN2O — CID 22058747

IUPAC5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazole-4-carbaldehyde
SMILESCCc1nc(Cl)c(C=O)n1Cc1ccc(I)cc1Cl
InChIInChI=1S/C13H11Cl2IN2O/c1-2-12-17-13(15)11(7-19)18(12)6-8-3-4-9(16)5-10(8)14/h3-5,7H,2,6H2,1H3
InChIKeyPAXYYQANWHOCLU-UHFFFAOYSA-N
MW409.05 g/mol
LogP4.22
Rot. Bonds4

About 5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazole-4-carbaldehyde

5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazole-4-carbaldehyde (PubChem CID 22058747) has the molecular formula C13H11Cl2IN2O and a molecular weight of 409.05 g/mol. Its IUPAC name is 5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazole-4-carbaldehyde
PubChem CID22058747
Molecular FormulaC13H11Cl2IN2O
Molecular Weight409.05 g/mol
Exact Mass407.93
IUPAC Name5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazole-4-carbaldehyde
SMILESCCc1nc(Cl)c(C=O)n1Cc1ccc(I)cc1Cl
InChIInChI=1S/C13H11Cl2IN2O/c1-2-12-17-13(15)11(7-19)18(12)6-8-3-4-9(16)5-10(8)14/h3-5,7H,2,6H2,1H3
InChIKeyPAXYYQANWHOCLU-UHFFFAOYSA-N
XLogP4.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.05
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-((2-Butyl-4-chloro-5-formylimidazol-1-yl)methyl)phenyl)benzonitrile
CID 23352292
5-chloro-2-(dimethylamino)-1-(4-methylphenyl)-1H-imidazole-4-carbaldehyde
CID 10825476
1H-Imidazole-5-carboxaldehyde, 2-butyl-4-chloro-1-(phenylmethyl)-
CID 11022187
2-Butyl-5-chloro-3-(4-nitro-benzyl)-3h-imidazole-4-carbaldehyde
CID 19815397
2-Chloro-1-[(2-chlorophenyl)methyl]-9-methylpurin-6-one
CID 162672900
2-(n-Butyl)-1-[(2-chlorophenyl)methyl]-4-fluoro-5-formylimidazole
CID 19024566
1-Benzyl-2,5-dimethylimidazole-4-carbaldehyde
CID 13804293
3-Benzyl-2,5-dimethylimidazole-4-carbaldehyde
CID 13804294
2-n-Butyl-4-chloro-1-(4-bromobenzyl)-5-formylimidazole
CID 9950557
2-Butyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]imidazole-4-carbaldehyde
CID 76312216
5-Chloro-3-[(2-fluorophenyl)methyl]-2-phenylimidazole-4-carbaldehyde
CID 15088509
1-(2-fluoro-4-iodobenzyl)-4-ethyl-2-propyl-1H-imidazole-5-carboxaldehyde
CID 19430487

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazole-4-carbaldehyde (CID 22058747) is 5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazole-4-carbaldehyde is CCc1nc(Cl)c(C=O)n1Cc1ccc(I)cc1Cl.
What is the InChIKey of 5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazole-4-carbaldehyde?
The InChIKey is PAXYYQANWHOCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2IN2O/c1-2-12-17-13(15)11(7-19)18(12)6-8-3-4-9(16)5-10(8)14/h3-5,7H,2,6H2,1H3.
What are the key properties of 5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazole-4-carbaldehyde?
5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazole-4-carbaldehyde has a molecular weight of 409.05 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazole-4-carbaldehyde is sourced from PubChem (CID 22058747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).