4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-ethoxyethyl]-2-(ethoxymethyl)phenol

C28H41Cl2NO5 — CID 90076564

About 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-ethoxyethyl]-2-(ethoxymethyl)phenol

4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-ethoxyethyl]-2-(ethoxymethyl)phenol (PubChem CID 90076564) has the molecular formula C28H41Cl2NO5 and a molecular weight of 542.54 g/mol. Its IUPAC name is 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-ethoxyethyl]-2-(ethoxymethyl)phenol.

Molecular Properties

• Compound Name: 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-ethoxyethyl]-2-(ethoxymethyl)phenol
• PubChem CID: 90076564
• Molecular Formula: C28H41Cl2NO5
• Molecular Weight: 542.54 g/mol
• Exact Mass: 541.24
• IUPAC Name: 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-ethoxyethyl]-2-(ethoxymethyl)phenol
• SMILES: CCOCc1cc([C@H](CNCCCCCCOCCOCc2c(Cl)cccc2Cl)OCC)ccc1O
• InChI: InChI=1S/C28H41Cl2NO5/c1-3-33-20-23-18-22(12-13-27(23)32)28(36-4-2)19-31-14-7-5-6-8-15-34-16-17-35-21-24-25(29)10-9-11-26(24)30/h9-13,18,28,31-32H,3-8,14-17,19-21H2,1-2H3/t28-/m0/s1
• InChIKey: UNAMUGPBNBKELF-NDEPHWFRSA-N
• XLogP: 6.70
• TPSA: 69.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-ethoxyethyl]-2-(ethoxymethyl)phenol?

The IUPAC name of 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-ethoxyethyl]-2-(ethoxymethyl)phenol (CID 90076564) is 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-ethoxyethyl]-2-(ethoxymethyl)phenol.

What is the SMILES notation for 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-ethoxyethyl]-2-(ethoxymethyl)phenol?

The canonical SMILES for 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-ethoxyethyl]-2-(ethoxymethyl)phenol is CCOCc1cc([C@H](CNCCCCCCOCCOCc2c(Cl)cccc2Cl)OCC)ccc1O.

What is the InChIKey of 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-ethoxyethyl]-2-(ethoxymethyl)phenol?

The InChIKey is UNAMUGPBNBKELF-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H41Cl2NO5/c1-3-33-20-23-18-22(12-13-27(23)32)28(36-4-2)19-31-14-7-5-6-8-15-34-16-17-35-21-24-25(29)10-9-11-26(24)30/h9-13,18,28,31-32H,3-8,14-17,19-21H2,1-2H3/t28-/m0/s1.

What are the key properties of 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-ethoxyethyl]-2-(ethoxymethyl)phenol?

4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-ethoxyethyl]-2-(ethoxymethyl)phenol has a molecular weight of 542.54 g/mol, XLogP of 6.70, 20 rotatable bonds, 2 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-ethoxyethyl]-2-(ethoxymethyl)phenol is sourced from PubChem (CID 90076564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).