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

C28H25IN4O4 — CID 91287904

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

4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1R)-1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-imidazol-2-one (PubChem CID 91287904) has the molecular formula C28H25IN4O4 and a molecular weight of 608.44 g/mol. Its IUPAC name is 4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1R)-1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1R)-1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-imidazol-2-one
• PubChem CID: 91287904
• Molecular Formula: C28H25IN4O4
• Molecular Weight: 608.44 g/mol
• Exact Mass: 608.09
• IUPAC Name: 4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1R)-1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-imidazol-2-one
• SMILES: O=c1[nH]c(-c2ccc(OCCO)cc2)c(O)n1[C@H](Cc1ccccc1)c1ncc(-c2ccc(I)cc2)[nH]1
• InChI: InChI=1S/C28H25IN4O4/c29-21-10-6-19(7-11-21)23-17-30-26(31-23)24(16-18-4-2-1-3-5-18)33-27(35)25(32-28(33)36)20-8-12-22(13-9-20)37-15-14-34/h1-13,17,24,34-35H,14-16H2,(H,30,31)(H,32,36)/t24-/m1/s1
• InChIKey: IOLVVMQRAFSNIB-XMMPIXPASA-N
• XLogP: 4.75
• TPSA: 116.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.44
LogP ≤ 5	4.75
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 4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1R)-1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-imidazol-2-one?

The IUPAC name of 4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1R)-1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-imidazol-2-one (CID 91287904) is 4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1R)-1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-imidazol-2-one.

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

The canonical SMILES for 4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1R)-1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-imidazol-2-one is O=c1[nH]c(-c2ccc(OCCO)cc2)c(O)n1[C@H](Cc1ccccc1)c1ncc(-c2ccc(I)cc2)[nH]1.

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

The InChIKey is IOLVVMQRAFSNIB-XMMPIXPASA-N. The full InChI is InChI=1S/C28H25IN4O4/c29-21-10-6-19(7-11-21)23-17-30-26(31-23)24(16-18-4-2-1-3-5-18)33-27(35)25(32-28(33)36)20-8-12-22(13-9-20)37-15-14-34/h1-13,17,24,34-35H,14-16H2,(H,30,31)(H,32,36)/t24-/m1/s1.

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

4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1R)-1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-imidazol-2-one has a molecular weight of 608.44 g/mol, XLogP of 4.75, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1R)-1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-imidazol-2-one is sourced from PubChem (CID 91287904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).