4-[(1R)-2-[6-[2-[(2,4-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;2,2,2-triphenylacetic acid

C44H49Cl2NO7 — CID 169438176

About 4-[(1R)-2-[6-[2-[(2,4-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;2,2,2-triphenylacetic acid

4-[(1R)-2-[6-[2-[(2,4-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;2,2,2-triphenylacetic acid (PubChem CID 169438176) has the molecular formula C44H49Cl2NO7 and a molecular weight of 774.78 g/mol. Its IUPAC name is 4-[(1R)-2-[6-[2-[(2,4-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;2,2,2-triphenylacetic acid.

Molecular Properties

• Compound Name: 4-[(1R)-2-[6-[2-[(2,4-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;2,2,2-triphenylacetic acid
• PubChem CID: 169438176
• Molecular Formula: C44H49Cl2NO7
• Molecular Weight: 774.78 g/mol
• Exact Mass: 773.29
• IUPAC Name: 4-[(1R)-2-[6-[2-[(2,4-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;2,2,2-triphenylacetic acid
• SMILES: O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2ccc(Cl)cc2Cl)ccc1O
• InChI: InChI=1S/C24H33Cl2NO5.C20H16O2/c25-21-7-5-19(22(26)14-21)17-32-12-11-31-10-4-2-1-3-9-27-15-24(30)18-6-8-23(29)20(13-18)16-28;21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-8,13-14,24,27-30H,1-4,9-12,15-17H2;1-15H,(H,21,22)/t24-;/m0./s1
• InChIKey: FCSZZXRTYZTSNO-JIDHJSLPSA-N
• XLogP: 8.71
• TPSA: 128.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.78
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(1R)-2-[6-[2-[(2,4-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;2,2,2-triphenylacetic acid (CID 169438176) is 4-[(1R)-2-[6-[2-[(2,4-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;2,2,2-triphenylacetic acid.

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

The canonical SMILES for 4-[(1R)-2-[6-[2-[(2,4-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;2,2,2-triphenylacetic acid is O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2ccc(Cl)cc2Cl)ccc1O.

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

The InChIKey is FCSZZXRTYZTSNO-JIDHJSLPSA-N. The full InChI is InChI=1S/C24H33Cl2NO5.C20H16O2/c25-21-7-5-19(22(26)14-21)17-32-12-11-31-10-4-2-1-3-9-27-15-24(30)18-6-8-23(29)20(13-18)16-28;21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-8,13-14,24,27-30H,1-4,9-12,15-17H2;1-15H,(H,21,22)/t24-;/m0./s1.

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

4-[(1R)-2-[6-[2-[(2,4-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;2,2,2-triphenylacetic acid has a molecular weight of 774.78 g/mol, XLogP of 8.71, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-2-[6-[2-[(2,4-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;2,2,2-triphenylacetic acid is sourced from PubChem (CID 169438176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).