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

C28H24FIN4O4 — CID 91532880

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

3-[(1S)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one (PubChem CID 91532880) has the molecular formula C28H24FIN4O4 and a molecular weight of 626.43 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-hydroxyethoxy)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-hydroxyethoxy)phenyl]-1H-imidazol-2-one
• PubChem CID: 91532880
• Molecular Formula: C28H24FIN4O4
• Molecular Weight: 626.43 g/mol
• Exact Mass: 626.08
• IUPAC Name: 3-[(1S)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one
• SMILES: O=c1[nH]c(-c2ccc(OCCO)cc2)c(O)n1[C@@H](Cc1ccccc1)c1ncc(-c2ccc(I)cc2F)[nH]1
• InChI: InChI=1S/C28H24FIN4O4/c29-22-15-19(30)8-11-21(22)23-16-31-26(32-23)24(14-17-4-2-1-3-5-17)34-27(36)25(33-28(34)37)18-6-9-20(10-7-18)38-13-12-35/h1-11,15-16,24,35-36H,12-14H2,(H,31,32)(H,33,37)/t24-/m0/s1
• InChIKey: MJBZMKWMSHSKFQ-DEOSSOPVSA-N
• XLogP: 4.89
• TPSA: 116.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.43
LogP ≤ 5	4.89
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-[(1S)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)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-hydroxyethoxy)phenyl]-1H-imidazol-2-one (CID 91532880) is 3-[(1S)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)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-hydroxyethoxy)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-hydroxyethoxy)phenyl]-1H-imidazol-2-one is O=c1[nH]c(-c2ccc(OCCO)cc2)c(O)n1[C@@H](Cc1ccccc1)c1ncc(-c2ccc(I)cc2F)[nH]1.

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

The InChIKey is MJBZMKWMSHSKFQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H24FIN4O4/c29-22-15-19(30)8-11-21(22)23-16-31-26(32-23)24(14-17-4-2-1-3-5-17)34-27(36)25(33-28(34)37)18-6-9-20(10-7-18)38-13-12-35/h1-11,15-16,24,35-36H,12-14H2,(H,31,32)(H,33,37)/t24-/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-hydroxyethoxy)phenyl]-1H-imidazol-2-one?

3-[(1S)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one has a molecular weight of 626.43 g/mol, XLogP of 4.89, 9 rotatable bonds, 4 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-hydroxyethoxy)phenyl]-1H-imidazol-2-one is sourced from PubChem (CID 91532880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).