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

C29H26FIN4O4 — CID 91404144

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

3-[(1R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-3-phenylpropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one (PubChem CID 91404144) has the molecular formula C29H26FIN4O4 and a molecular weight of 640.45 g/mol. Its IUPAC name is 3-[(1R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-3-phenylpropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 3-[(1R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-3-phenylpropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one
• PubChem CID: 91404144
• Molecular Formula: C29H26FIN4O4
• Molecular Weight: 640.45 g/mol
• Exact Mass: 640.10
• IUPAC Name: 3-[(1R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-3-phenylpropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one
• SMILES: O=c1[nH]c(-c2ccc(OCCO)cc2)c(O)n1[C@H](CCc1ccccc1)c1ncc(-c2ccc(I)cc2F)[nH]1
• InChI: InChI=1S/C29H26FIN4O4/c30-23-16-20(31)9-12-22(23)24-17-32-27(33-24)25(13-6-18-4-2-1-3-5-18)35-28(37)26(34-29(35)38)19-7-10-21(11-8-19)39-15-14-36/h1-5,7-12,16-17,25,36-37H,6,13-15H2,(H,32,33)(H,34,38)/t25-/m1/s1
• InChIKey: NJGZRLKWAGBJBK-RUZDIDTESA-N
• XLogP: 5.28
• TPSA: 116.16 Ų
• H-Bond Donors: 4
• 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	5.28
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-[(1R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-3-phenylpropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one?

The IUPAC name of 3-[(1R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-3-phenylpropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one (CID 91404144) is 3-[(1R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-3-phenylpropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one.

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

The canonical SMILES for 3-[(1R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-3-phenylpropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one is O=c1[nH]c(-c2ccc(OCCO)cc2)c(O)n1[C@H](CCc1ccccc1)c1ncc(-c2ccc(I)cc2F)[nH]1.

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

The InChIKey is NJGZRLKWAGBJBK-RUZDIDTESA-N. The full InChI is InChI=1S/C29H26FIN4O4/c30-23-16-20(31)9-12-22(23)24-17-32-27(33-24)25(13-6-18-4-2-1-3-5-18)35-28(37)26(34-29(35)38)19-7-10-21(11-8-19)39-15-14-36/h1-5,7-12,16-17,25,36-37H,6,13-15H2,(H,32,33)(H,34,38)/t25-/m1/s1.

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

3-[(1R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-3-phenylpropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one has a molecular weight of 640.45 g/mol, XLogP of 5.28, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[5-(2-fluoro-4-iodophenyl)-1H-imidazol-2-yl]-3-phenylpropyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one is sourced from PubChem (CID 91404144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).