1-[4-[2-[4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]-2-(123I)iodophenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol

C25H30ClI2N3O4 — CID 157292651

About 1-[4-[2-[4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]-2-(123I)iodophenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol

1-[4-[2-[4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]-2-(123I)iodophenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol (PubChem CID 157292651) has the molecular formula C25H30ClI2N3O4 and a molecular weight of 721.79 g/mol. Its IUPAC name is 1-[4-[2-[4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]-2-(123I)iodophenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]-2-(123I)iodophenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol
• PubChem CID: 157292651
• Molecular Formula: C25H30ClI2N3O4
• Molecular Weight: 721.79 g/mol
• Exact Mass: 721.00
• IUPAC Name: 1-[4-[2-[4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]-2-(123I)iodophenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol
• SMILES: CC(CCl)COc1ccc(C(C)(C)c2ccc(OCC(O)Cn3nnc(CO)c3I)c([123I])c2)cc1
• InChI: InChI=1S/C25H30ClI2N3O4/c1-16(11-26)14-34-20-7-4-17(5-8-20)25(2,3)18-6-9-23(21(27)10-18)35-15-19(33)12-31-24(28)22(13-32)29-30-31/h4-10,16,19,32-33H,11-15H2,1-3H3/i27-4
• InChIKey: JWXHSMRBCWLRQH-AHGYSWSPSA-N
• XLogP: 5.00
• TPSA: 89.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.79
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]-2-(123I)iodophenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol?

The IUPAC name of 1-[4-[2-[4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]-2-(123I)iodophenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol (CID 157292651) is 1-[4-[2-[4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]-2-(123I)iodophenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol.

What is the SMILES notation for 1-[4-[2-[4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]-2-(123I)iodophenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol?

The canonical SMILES for 1-[4-[2-[4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]-2-(123I)iodophenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol is CC(CCl)COc1ccc(C(C)(C)c2ccc(OCC(O)Cn3nnc(CO)c3I)c([123I])c2)cc1.

What is the InChIKey of 1-[4-[2-[4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]-2-(123I)iodophenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol?

The InChIKey is JWXHSMRBCWLRQH-AHGYSWSPSA-N. The full InChI is InChI=1S/C25H30ClI2N3O4/c1-16(11-26)14-34-20-7-4-17(5-8-20)25(2,3)18-6-9-23(21(27)10-18)35-15-19(33)12-31-24(28)22(13-32)29-30-31/h4-10,16,19,32-33H,11-15H2,1-3H3/i27-4.

What are the key properties of 1-[4-[2-[4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]-2-(123I)iodophenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol?

1-[4-[2-[4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]-2-(123I)iodophenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol has a molecular weight of 721.79 g/mol, XLogP of 5.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]-2-(123I)iodophenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol is sourced from PubChem (CID 157292651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).