4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-1H-imidazol-2-one

C27H25IN4O4 — CID 90783194

About 4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-1H-imidazol-2-one

4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-1H-imidazol-2-one (PubChem CID 90783194) has the molecular formula C27H25IN4O4 and a molecular weight of 596.43 g/mol. Its IUPAC name is 4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-1H-imidazol-2-one
• PubChem CID: 90783194
• Molecular Formula: C27H25IN4O4
• Molecular Weight: 596.43 g/mol
• Exact Mass: 596.09
• IUPAC Name: 4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-1H-imidazol-2-one
• SMILES: C[C@@H](c1ccccc1)[C@@H](c1nc2ccc(I)cc2[nH]1)n1c(O)c(-c2ccc(OCCO)cc2)[nH]c1=O
• InChI: InChI=1S/C27H25IN4O4/c1-16(17-5-3-2-4-6-17)24(25-29-21-12-9-19(28)15-22(21)30-25)32-26(34)23(31-27(32)35)18-7-10-20(11-8-18)36-14-13-33/h2-12,15-16,24,33-34H,13-14H2,1H3,(H,29,30)(H,31,35)/t16-,24-/m0/s1
• InChIKey: CRVVNDJOCZCBBO-FYSMJZIKSA-N
• XLogP: 4.79
• TPSA: 116.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.43
LogP ≤ 5	4.79
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-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-1H-imidazol-2-one?

The IUPAC name of 4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-1H-imidazol-2-one (CID 90783194) is 4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-1H-imidazol-2-one.

What is the SMILES notation for 4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-1H-imidazol-2-one?

The canonical SMILES for 4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-1H-imidazol-2-one is C[C@@H](c1ccccc1)[C@@H](c1nc2ccc(I)cc2[nH]1)n1c(O)c(-c2ccc(OCCO)cc2)[nH]c1=O.

What is the InChIKey of 4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-1H-imidazol-2-one?

The InChIKey is CRVVNDJOCZCBBO-FYSMJZIKSA-N. The full InChI is InChI=1S/C27H25IN4O4/c1-16(17-5-3-2-4-6-17)24(25-29-21-12-9-19(28)15-22(21)30-25)32-26(34)23(31-27(32)35)18-7-10-20(11-8-18)36-14-13-33/h2-12,15-16,24,33-34H,13-14H2,1H3,(H,29,30)(H,31,35)/t16-,24-/m0/s1.

What are the key properties of 4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-1H-imidazol-2-one?

4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-1H-imidazol-2-one has a molecular weight of 596.43 g/mol, XLogP of 4.79, 8 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-[(1S,2S)-1-(6-iodo-1H-benzimidazol-2-yl)-2-phenylpropyl]-1H-imidazol-2-one is sourced from PubChem (CID 90783194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).