4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol

C24H34INO5 — CID 66845001

About 4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol

4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol (PubChem CID 66845001) has the molecular formula C24H34INO5 and a molecular weight of 543.44 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

• Compound Name: 4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol
• PubChem CID: 66845001
• Molecular Formula: C24H34INO5
• Molecular Weight: 543.44 g/mol
• Exact Mass: 543.15
• IUPAC Name: 4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol
• SMILES: OCc1cc([C@@H](O)CNCCCCCCOCCOCc2cccc(I)c2)ccc1O
• InChI: InChI=1S/C24H34INO5/c25-22-7-5-6-19(14-22)18-31-13-12-30-11-4-2-1-3-10-26-16-24(29)20-8-9-23(28)21(15-20)17-27/h5-9,14-15,24,26-29H,1-4,10-13,16-18H2/t24-/m0/s1
• InChIKey: NKRLXKXTLZHFEW-DEOSSOPVSA-N
• XLogP: 3.91
• TPSA: 91.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.44
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol?

The IUPAC name of 4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol (CID 66845001) is 4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol.

What is the SMILES notation for 4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol?

The canonical SMILES for 4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol is OCc1cc([C@@H](O)CNCCCCCCOCCOCc2cccc(I)c2)ccc1O.

What is the InChIKey of 4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol?

The InChIKey is NKRLXKXTLZHFEW-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H34INO5/c25-22-7-5-6-19(14-22)18-31-13-12-30-11-4-2-1-3-10-26-16-24(29)20-8-9-23(28)21(15-20)17-27/h5-9,14-15,24,26-29H,1-4,10-13,16-18H2/t24-/m0/s1.

What are the key properties of 4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol?

4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol has a molecular weight of 543.44 g/mol, XLogP of 3.91, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 66845001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).