4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-fluorophenol;formic acid

C24H32Cl2FNO6 — CID 68862914

About 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-fluorophenol;formic acid

4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-fluorophenol;formic acid (PubChem CID 68862914) has the molecular formula C24H32Cl2FNO6 and a molecular weight of 520.43 g/mol. Its IUPAC name is 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-fluorophenol;formic acid.

Molecular Properties

• Compound Name: 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-fluorophenol;formic acid
• PubChem CID: 68862914
• Molecular Formula: C24H32Cl2FNO6
• Molecular Weight: 520.43 g/mol
• Exact Mass: 519.16
• IUPAC Name: 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-fluorophenol;formic acid
• SMILES: O=CO.Oc1ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)cc1F
• InChI: InChI=1S/C23H30Cl2FNO4.CH2O2/c24-19-6-5-7-20(25)18(19)16-31-13-12-30-11-4-2-1-3-10-27-15-23(29)17-8-9-22(28)21(26)14-17;2-1-3/h5-9,14,23,27-29H,1-4,10-13,15-16H2;1H,(H,2,3)/t23-;/m0./s1
• InChIKey: JHHJJGQAJRRMNU-BQAIUKQQSA-N
• XLogP: 4.96
• TPSA: 108.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.43
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-fluorophenol;formic acid?

The IUPAC name of 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-fluorophenol;formic acid (CID 68862914) is 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-fluorophenol;formic acid.

What is the SMILES notation for 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-fluorophenol;formic acid?

The canonical SMILES for 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-fluorophenol;formic acid is O=CO.Oc1ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)cc1F.

What is the InChIKey of 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-fluorophenol;formic acid?

The InChIKey is JHHJJGQAJRRMNU-BQAIUKQQSA-N. The full InChI is InChI=1S/C23H30Cl2FNO4.CH2O2/c24-19-6-5-7-20(25)18(19)16-31-13-12-30-11-4-2-1-3-10-27-15-23(29)17-8-9-22(28)21(26)14-17;2-1-3/h5-9,14,23,27-29H,1-4,10-13,15-16H2;1H,(H,2,3)/t23-;/m0./s1.

What are the key properties of 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-fluorophenol;formic acid?

4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-fluorophenol;formic acid has a molecular weight of 520.43 g/mol, XLogP of 4.96, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-fluorophenol;formic acid is sourced from PubChem (CID 68862914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).