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

C25H26ClIN4O4 — CID 90990390

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

3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-3-methylbutyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one (PubChem CID 90990390) has the molecular formula C25H26ClIN4O4 and a molecular weight of 608.86 g/mol. Its IUPAC name is 3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-3-methylbutyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-3-methylbutyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one
• PubChem CID: 90990390
• Molecular Formula: C25H26ClIN4O4
• Molecular Weight: 608.86 g/mol
• Exact Mass: 608.07
• IUPAC Name: 3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-3-methylbutyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one
• SMILES: CC(C)C[C@H](c1ncc(-c2ccc(I)cc2Cl)[nH]1)n1c(O)c(-c2ccc(OCCO)cc2)[nH]c1=O
• InChI: InChI=1S/C25H26ClIN4O4/c1-14(2)11-21(23-28-13-20(29-23)18-8-5-16(27)12-19(18)26)31-24(33)22(30-25(31)34)15-3-6-17(7-4-15)35-10-9-32/h3-8,12-14,21,32-33H,9-11H2,1-2H3,(H,28,29)(H,30,34)/t21-/m1/s1
• InChIKey: ODQJKKHIXKDKDG-OAQYLSRUSA-N
• XLogP: 5.20
• TPSA: 116.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.86
LogP ≤ 5	5.20
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-chloro-4-iodophenyl)-1H-imidazol-2-yl]-3-methylbutyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one?

The IUPAC name of 3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-3-methylbutyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one (CID 90990390) is 3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-3-methylbutyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one.

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

The canonical SMILES for 3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-3-methylbutyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one is CC(C)C[C@H](c1ncc(-c2ccc(I)cc2Cl)[nH]1)n1c(O)c(-c2ccc(OCCO)cc2)[nH]c1=O.

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

The InChIKey is ODQJKKHIXKDKDG-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26ClIN4O4/c1-14(2)11-21(23-28-13-20(29-23)18-8-5-16(27)12-19(18)26)31-24(33)22(30-25(31)34)15-3-6-17(7-4-15)35-10-9-32/h3-8,12-14,21,32-33H,9-11H2,1-2H3,(H,28,29)(H,30,34)/t21-/m1/s1.

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

3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-3-methylbutyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one has a molecular weight of 608.86 g/mol, XLogP of 5.20, 9 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-chloro-4-iodophenyl)-1H-imidazol-2-yl]-3-methylbutyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one is sourced from PubChem (CID 90990390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).