(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol

C26H36ClIN2O3 — CID 158616511

About (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol

(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol (PubChem CID 158616511) has the molecular formula C26H36ClIN2O3 and a molecular weight of 586.94 g/mol. Its IUPAC name is (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol
• PubChem CID: 158616511
• Molecular Formula: C26H36ClIN2O3
• Molecular Weight: 586.94 g/mol
• Exact Mass: 586.15
• IUPAC Name: (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol
• SMILES: C[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)CN3CCNCC3)cc2)cc1I
• InChI: InChI=1S/C26H36ClIN2O3/c1-19(15-27)17-33-25-9-6-21(14-24(25)28)26(2,3)20-4-7-23(8-5-20)32-18-22(31)16-30-12-10-29-11-13-30/h4-9,14,19,22,29,31H,10-13,15-18H2,1-3H3/t19-,22-/m1/s1
• InChIKey: DYUIUOSQTOLJBQ-DENIHFKCSA-N
• XLogP: 4.52
• TPSA: 53.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.94
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol?

The IUPAC name of (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol (CID 158616511) is (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol.

What is the SMILES notation for (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol?

The canonical SMILES for (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol is C[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)CN3CCNCC3)cc2)cc1I.

What is the InChIKey of (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol?

The InChIKey is DYUIUOSQTOLJBQ-DENIHFKCSA-N. The full InChI is InChI=1S/C26H36ClIN2O3/c1-19(15-27)17-33-25-9-6-21(14-24(25)28)26(2,3)20-4-7-23(8-5-20)32-18-22(31)16-30-12-10-29-11-13-30/h4-9,14,19,22,29,31H,10-13,15-18H2,1-3H3/t19-,22-/m1/s1.

What are the key properties of (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol?

(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol has a molecular weight of 586.94 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol is sourced from PubChem (CID 158616511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).