3-[(Z)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxyprop-1-enoxy]propyl hypoiodite

C24H30ClIO6 — CID 144539193

About 3-[(Z)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxyprop-1-enoxy]propyl hypoiodite

3-[(Z)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxyprop-1-enoxy]propyl hypoiodite (PubChem CID 144539193) has the molecular formula C24H30ClIO6 and a molecular weight of 576.86 g/mol. Its IUPAC name is 3-[(Z)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxyprop-1-enoxy]propyl hypoiodite.

Molecular Properties

• Compound Name: 3-[(Z)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxyprop-1-enoxy]propyl hypoiodite
• PubChem CID: 144539193
• Molecular Formula: C24H30ClIO6
• Molecular Weight: 576.86 g/mol
• Exact Mass: 576.08
• IUPAC Name: 3-[(Z)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxyprop-1-enoxy]propyl hypoiodite
• SMILES: CC(C)(c1ccc(OC/C(O)=C/OCCCOI)cc1)c1ccc(OC[C@H](O)CCl)cc1
• InChI: InChI=1S/C24H30ClIO6/c1-24(2,18-4-8-22(9-5-18)30-16-20(27)14-25)19-6-10-23(11-7-19)31-17-21(28)15-29-12-3-13-32-26/h4-11,15,20,27-28H,3,12-14,16-17H2,1-2H3/b21-15-/t20-/m1/s1
• InChIKey: WXUNBGKFICNGFF-YLCCHKQJSA-N
• XLogP: 5.54
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.86
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 3-[(Z)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxyprop-1-enoxy]propyl hypoiodite?

The IUPAC name of 3-[(Z)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxyprop-1-enoxy]propyl hypoiodite (CID 144539193) is 3-[(Z)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxyprop-1-enoxy]propyl hypoiodite.

What is the SMILES notation for 3-[(Z)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxyprop-1-enoxy]propyl hypoiodite?

The canonical SMILES for 3-[(Z)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxyprop-1-enoxy]propyl hypoiodite is CC(C)(c1ccc(OC/C(O)=C/OCCCOI)cc1)c1ccc(OC[C@H](O)CCl)cc1.

What is the InChIKey of 3-[(Z)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxyprop-1-enoxy]propyl hypoiodite?

The InChIKey is WXUNBGKFICNGFF-YLCCHKQJSA-N. The full InChI is InChI=1S/C24H30ClIO6/c1-24(2,18-4-8-22(9-5-18)30-16-20(27)14-25)19-6-10-23(11-7-19)31-17-21(28)15-29-12-3-13-32-26/h4-11,15,20,27-28H,3,12-14,16-17H2,1-2H3/b21-15-/t20-/m1/s1.

What are the key properties of 3-[(Z)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxyprop-1-enoxy]propyl hypoiodite?

3-[(Z)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxyprop-1-enoxy]propyl hypoiodite has a molecular weight of 576.86 g/mol, XLogP of 5.54, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxyprop-1-enoxy]propyl hypoiodite is sourced from PubChem (CID 144539193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).