3-[(1S)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-one

C29H26FIN4O4 — CID 90945173

About 3-[(1S)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-one

3-[(1S)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-one (PubChem CID 90945173) has the molecular formula C29H26FIN4O4 and a molecular weight of 640.45 g/mol. Its IUPAC name is 3-[(1S)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-one
• PubChem CID: 90945173
• Molecular Formula: C29H26FIN4O4
• Molecular Weight: 640.45 g/mol
• Exact Mass: 640.10
• IUPAC Name: 3-[(1S)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-one
• SMILES: COCCOc1ccc(-c2[nH]c(=O)n([C@@H](Cc3ccccc3)c3ncc(-c4ccc(I)cc4F)[nH]3)c2O)cc1
• InChI: InChI=1S/C29H26FIN4O4/c1-38-13-14-39-21-10-7-19(8-11-21)26-28(36)35(29(37)34-26)25(15-18-5-3-2-4-6-18)27-32-17-24(33-27)22-12-9-20(31)16-23(22)30/h2-12,16-17,25,36H,13-15H2,1H3,(H,32,33)(H,34,37)/t25-/m0/s1
• InChIKey: NVUKFNWRQMGVQO-VWLOTQADSA-N
• XLogP: 5.54
• TPSA: 105.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.45
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(1S)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-one (CID 90945173) is 3-[(1S)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-one.

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

The canonical SMILES for 3-[(1S)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-one is COCCOc1ccc(-c2[nH]c(=O)n([C@@H](Cc3ccccc3)c3ncc(-c4ccc(I)cc4F)[nH]3)c2O)cc1.

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

The InChIKey is NVUKFNWRQMGVQO-VWLOTQADSA-N. The full InChI is InChI=1S/C29H26FIN4O4/c1-38-13-14-39-21-10-7-19(8-11-21)26-28(36)35(29(37)34-26)25(15-18-5-3-2-4-6-18)27-32-17-24(33-27)22-12-9-20(31)16-23(22)30/h2-12,16-17,25,36H,13-15H2,1H3,(H,32,33)(H,34,37)/t25-/m0/s1.

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

3-[(1S)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-one has a molecular weight of 640.45 g/mol, XLogP of 5.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-one is sourced from PubChem (CID 90945173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).