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

C24H24FIN4O5 — CID 91195629

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

3-[(1R,2R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-methoxypropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one (PubChem CID 91195629) has the molecular formula C24H24FIN4O5 and a molecular weight of 594.38 g/mol. Its IUPAC name is 3-[(1R,2R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-methoxypropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 3-[(1R,2R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-methoxypropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one
• PubChem CID: 91195629
• Molecular Formula: C24H24FIN4O5
• Molecular Weight: 594.38 g/mol
• Exact Mass: 594.08
• IUPAC Name: 3-[(1R,2R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-methoxypropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one
• SMILES: CO[C@H](C)[C@@H](c1ncc(-c2ccc(I)cc2F)[nH]1)n1c(O)c(-c2ccc(OCCO)cc2)[nH]c1=O
• InChI: InChI=1S/C24H24FIN4O5/c1-13(34-2)21(22-27-12-19(28-22)17-8-5-15(26)11-18(17)25)30-23(32)20(29-24(30)33)14-3-6-16(7-4-14)35-10-9-31/h3-8,11-13,21,31-32H,9-10H2,1-2H3,(H,27,28)(H,29,33)/t13-,21+/m1/s1
• InChIKey: QQOPDYTUMKNHJI-ASSNKEHSSA-N
• XLogP: 3.68
• TPSA: 125.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.38
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(1R,2R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-methoxypropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one (CID 91195629) is 3-[(1R,2R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-methoxypropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one.

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

The canonical SMILES for 3-[(1R,2R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-methoxypropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one is CO[C@H](C)[C@@H](c1ncc(-c2ccc(I)cc2F)[nH]1)n1c(O)c(-c2ccc(OCCO)cc2)[nH]c1=O.

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

The InChIKey is QQOPDYTUMKNHJI-ASSNKEHSSA-N. The full InChI is InChI=1S/C24H24FIN4O5/c1-13(34-2)21(22-27-12-19(28-22)17-8-5-15(26)11-18(17)25)30-23(32)20(29-24(30)33)14-3-6-16(7-4-14)35-10-9-31/h3-8,11-13,21,31-32H,9-10H2,1-2H3,(H,27,28)(H,29,33)/t13-,21+/m1/s1.

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

3-[(1R,2R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-methoxypropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one has a molecular weight of 594.38 g/mol, XLogP of 3.68, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-methoxypropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one is sourced from PubChem (CID 91195629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).