4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite

C25H34ClIO6 — CID 144539245

About 4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite

4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite (PubChem CID 144539245) has the molecular formula C25H34ClIO6 and a molecular weight of 592.90 g/mol. Its IUPAC name is 4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite.

Molecular Properties

• Compound Name: 4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite
• PubChem CID: 144539245
• Molecular Formula: C25H34ClIO6
• Molecular Weight: 592.90 g/mol
• Exact Mass: 592.11
• IUPAC Name: 4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite
• SMILES: CC(C)(c1ccc(OC[C@H](O)COCCCCOI)cc1)c1ccc(OC[C@@H](O)CCl)cc1
• InChI: InChI=1S/C25H34ClIO6/c1-25(2,19-5-9-23(10-6-19)31-17-21(28)15-26)20-7-11-24(12-8-20)32-18-22(29)16-30-13-3-4-14-33-27/h5-12,21-22,28-29H,3-4,13-18H2,1-2H3/t21-,22+/m0/s1
• InChIKey: SHCVAFGSWYHRIP-FCHUYYIVSA-N
• XLogP: 4.89
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.90
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite?

The IUPAC name of 4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite (CID 144539245) is 4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite.

What is the SMILES notation for 4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite?

The canonical SMILES for 4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite is CC(C)(c1ccc(OC[C@H](O)COCCCCOI)cc1)c1ccc(OC[C@@H](O)CCl)cc1.

What is the InChIKey of 4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite?

The InChIKey is SHCVAFGSWYHRIP-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H34ClIO6/c1-25(2,19-5-9-23(10-6-19)31-17-21(28)15-26)20-7-11-24(12-8-20)32-18-22(29)16-30-13-3-4-14-33-27/h5-12,21-22,28-29H,3-4,13-18H2,1-2H3/t21-,22+/m0/s1.

What are the key properties of 4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite?

4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite has a molecular weight of 592.90 g/mol, XLogP of 4.89, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite is sourced from PubChem (CID 144539245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).