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

C25H30BrClIN3O4 — CID 160551273

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

(2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol (PubChem CID 160551273) has the molecular formula C25H30BrClIN3O4 and a molecular weight of 674.79 g/mol. Its IUPAC name is (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol
• PubChem CID: 160551273
• Molecular Formula: C25H30BrClIN3O4
• Molecular Weight: 674.79 g/mol
• Exact Mass: 673.02
• IUPAC Name: (2S)-1-[4-[2-[3-bromo-4-[(2S)-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)cc1Br
• InChI: InChI=1S/C25H30BrClIN3O4/c1-16(11-27)14-35-23-9-6-18(10-21(23)26)25(2,3)17-4-7-20(8-5-17)34-15-19(33)12-31-22(13-32)24(28)29-30-31/h4-10,16,19,32-33H,11-15H2,1-3H3/t16-,19+/m1/s1/i28-4
• InChIKey: ZTUAMCIXHNRMRR-UIYQHNHFSA-N
• XLogP: 5.16
• TPSA: 89.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.79
LogP ≤ 5	5.16
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 (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol?

The IUPAC name of (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol (CID 160551273) is (2S)-1-[4-[2-[3-bromo-4-[(2S)-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 (2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol?

The canonical SMILES for (2S)-1-[4-[2-[3-bromo-4-[(2S)-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)cc1Br.

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

The InChIKey is ZTUAMCIXHNRMRR-UIYQHNHFSA-N. The full InChI is InChI=1S/C25H30BrClIN3O4/c1-16(11-27)14-35-23-9-6-18(10-21(23)26)25(2,3)17-4-7-20(8-5-17)34-15-19(33)12-31-22(13-32)24(28)29-30-31/h4-10,16,19,32-33H,11-15H2,1-3H3/t16-,19+/m1/s1/i28-4.

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

(2S)-1-[4-[2-[3-bromo-4-[(2S)-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 674.79 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[3-bromo-4-[(2S)-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 160551273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).