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

C25H31ClIN3O4 — CID 162032939

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

(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol (PubChem CID 162032939) has the molecular formula C25H31ClIN3O4 and a molecular weight of 595.90 g/mol. Its IUPAC name is (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol
• PubChem CID: 162032939
• Molecular Formula: C25H31ClIN3O4
• Molecular Weight: 595.90 g/mol
• Exact Mass: 595.11
• IUPAC Name: (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol
• SMILES: C[C@@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)Cn3nnc([123I])c3CO)cc2)cc1
• InChI: InChI=1S/C25H31ClIN3O4/c1-17(12-26)15-33-21-8-4-18(5-9-21)25(2,3)19-6-10-22(11-7-19)34-16-20(32)13-30-23(14-31)24(27)28-29-30/h4-11,17,20,31-32H,12-16H2,1-3H3/t17-,20+/m0/s1/i27-4
• InChIKey: KKYDPGHNMYVLHX-NPWHEWHRSA-N
• XLogP: 4.39
• TPSA: 89.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.90
LogP ≤ 5	4.39
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 (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol (CID 162032939) is (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol.

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

The canonical SMILES for (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol is C[C@@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)Cn3nnc([123I])c3CO)cc2)cc1.

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

The InChIKey is KKYDPGHNMYVLHX-NPWHEWHRSA-N. The full InChI is InChI=1S/C25H31ClIN3O4/c1-17(12-26)15-33-21-8-4-18(5-9-21)25(2,3)19-6-10-22(11-7-19)34-16-20(32)13-30-23(14-31)24(27)28-29-30/h4-11,17,20,31-32H,12-16H2,1-3H3/t17-,20+/m0/s1/i27-4.

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

(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol has a molecular weight of 595.90 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol is sourced from PubChem (CID 162032939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).