5-ethyl-3-[(2-fluoro-4-iodophenyl)methyl]-2-propylimidazole-4-carbaldehyde

C16H18FIN2O — CID 19430487

IUPAC5-ethyl-3-[(2-fluoro-4-iodophenyl)methyl]-2-propylimidazole-4-carbaldehyde
SMILESCCCc1nc(CC)c(C=O)n1Cc1ccc(I)cc1F
InChIInChI=1S/C16H18FIN2O/c1-3-5-16-19-14(4-2)15(10-21)20(16)9-11-6-7-12(18)8-13(11)17/h6-8,10H,3-5,9H2,1-2H3
InChIKeyWJQZRLPAZURLMB-UHFFFAOYSA-N
MW400.24 g/mol
LogP4.00
Rot. Bonds6

About 5-ethyl-3-[(2-fluoro-4-iodophenyl)methyl]-2-propylimidazole-4-carbaldehyde

5-ethyl-3-[(2-fluoro-4-iodophenyl)methyl]-2-propylimidazole-4-carbaldehyde (PubChem CID 19430487) has the molecular formula C16H18FIN2O and a molecular weight of 400.24 g/mol. Its IUPAC name is 5-ethyl-3-[(2-fluoro-4-iodophenyl)methyl]-2-propylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-ethyl-3-[(2-fluoro-4-iodophenyl)methyl]-2-propylimidazole-4-carbaldehyde
PubChem CID19430487
Molecular FormulaC16H18FIN2O
Molecular Weight400.24 g/mol
Exact Mass400.04
IUPAC Name5-ethyl-3-[(2-fluoro-4-iodophenyl)methyl]-2-propylimidazole-4-carbaldehyde
SMILESCCCc1nc(CC)c(C=O)n1Cc1ccc(I)cc1F
InChIInChI=1S/C16H18FIN2O/c1-3-5-16-19-14(4-2)15(10-21)20(16)9-11-6-7-12(18)8-13(11)17/h6-8,10H,3-5,9H2,1-2H3
InChIKeyWJQZRLPAZURLMB-UHFFFAOYSA-N
XLogP4.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 54.00
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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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(2-fluoro-4-iodophenyl)methyl]-2-propylimidazole-4-carbaldehyde?
The IUPAC name of 5-ethyl-3-[(2-fluoro-4-iodophenyl)methyl]-2-propylimidazole-4-carbaldehyde (CID 19430487) is 5-ethyl-3-[(2-fluoro-4-iodophenyl)methyl]-2-propylimidazole-4-carbaldehyde.
What is the SMILES notation for 5-ethyl-3-[(2-fluoro-4-iodophenyl)methyl]-2-propylimidazole-4-carbaldehyde?
The canonical SMILES for 5-ethyl-3-[(2-fluoro-4-iodophenyl)methyl]-2-propylimidazole-4-carbaldehyde is CCCc1nc(CC)c(C=O)n1Cc1ccc(I)cc1F.
What is the InChIKey of 5-ethyl-3-[(2-fluoro-4-iodophenyl)methyl]-2-propylimidazole-4-carbaldehyde?
The InChIKey is WJQZRLPAZURLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FIN2O/c1-3-5-16-19-14(4-2)15(10-21)20(16)9-11-6-7-12(18)8-13(11)17/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of 5-ethyl-3-[(2-fluoro-4-iodophenyl)methyl]-2-propylimidazole-4-carbaldehyde?
5-ethyl-3-[(2-fluoro-4-iodophenyl)methyl]-2-propylimidazole-4-carbaldehyde has a molecular weight of 400.24 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(2-fluoro-4-iodophenyl)methyl]-2-propylimidazole-4-carbaldehyde is sourced from PubChem (CID 19430487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).