3-[[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]methyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one

C21H18FIN4O4 — CID 91347824

About 3-[[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]methyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one

3-[[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]methyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one (PubChem CID 91347824) has the molecular formula C21H18FIN4O4 and a molecular weight of 536.30 g/mol. Its IUPAC name is 3-[[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]methyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 3-[[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]methyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one
• PubChem CID: 91347824
• Molecular Formula: C21H18FIN4O4
• Molecular Weight: 536.30 g/mol
• Exact Mass: 536.04
• IUPAC Name: 3-[[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]methyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one
• SMILES: O=c1[nH]c(-c2ccc(OCCO)cc2)c(O)n1Cc1ncc(-c2ccc(I)cc2F)[nH]1
• InChI: InChI=1S/C21H18FIN4O4/c22-16-9-13(23)3-6-15(16)17-10-24-18(25-17)11-27-20(29)19(26-21(27)30)12-1-4-14(5-2-12)31-8-7-28/h1-6,9-10,28-29H,7-8,11H2,(H,24,25)(H,26,30)
• InChIKey: JXSVCRDPMNXRRP-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 116.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.30
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]methyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one?

The IUPAC name of 3-[[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]methyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one (CID 91347824) is 3-[[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]methyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one.

What is the SMILES notation for 3-[[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]methyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one?

The canonical SMILES for 3-[[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]methyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one is O=c1[nH]c(-c2ccc(OCCO)cc2)c(O)n1Cc1ncc(-c2ccc(I)cc2F)[nH]1.

What is the InChIKey of 3-[[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]methyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one?

The InChIKey is JXSVCRDPMNXRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FIN4O4/c22-16-9-13(23)3-6-15(16)17-10-24-18(25-17)11-27-20(29)19(26-21(27)30)12-1-4-14(5-2-12)31-8-7-28/h1-6,9-10,28-29H,7-8,11H2,(H,24,25)(H,26,30).

What are the key properties of 3-[[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]methyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one?

3-[[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]methyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one has a molecular weight of 536.30 g/mol, XLogP of 3.10, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]methyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one is sourced from PubChem (CID 91347824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).