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

C24H29ClIN3O5 — CID 140941943

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

1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol (PubChem CID 140941943) has the molecular formula C24H29ClIN3O5 and a molecular weight of 597.87 g/mol. Its IUPAC name is 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol
• PubChem CID: 140941943
• Molecular Formula: C24H29ClIN3O5
• Molecular Weight: 597.87 g/mol
• Exact Mass: 597.09
• IUPAC Name: 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol
• SMILES: CC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC(O)Cn2nnc([123I])c2CO)cc1
• InChI: InChI=1S/C24H29ClIN3O5/c1-24(2,16-3-7-20(8-4-16)33-14-18(31)11-25)17-5-9-21(10-6-17)34-15-19(32)12-29-22(13-30)23(26)27-28-29/h3-10,18-19,30-32H,11-15H2,1-2H3/i26-4
• InChIKey: BFGBWFKGFLCPBK-QCAIBXFOSA-N
• XLogP: 3.12
• TPSA: 109.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.87
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol?

The IUPAC name of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol (CID 140941943) is 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol.

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

The canonical SMILES for 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol is CC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC(O)Cn2nnc([123I])c2CO)cc1.

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

The InChIKey is BFGBWFKGFLCPBK-QCAIBXFOSA-N. The full InChI is InChI=1S/C24H29ClIN3O5/c1-24(2,16-3-7-20(8-4-16)33-14-18(31)11-25)17-5-9-21(10-6-17)34-15-19(32)12-29-22(13-30)23(26)27-28-29/h3-10,18-19,30-32H,11-15H2,1-2H3/i26-4.

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

1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol has a molecular weight of 597.87 g/mol, XLogP of 3.12, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol is sourced from PubChem (CID 140941943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).