acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethoxy]hexylamino]ethyl]phenol

C27H38F3NO7 — CID 66844980

About acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethoxy]hexylamino]ethyl]phenol

acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethoxy]hexylamino]ethyl]phenol (PubChem CID 66844980) has the molecular formula C27H38F3NO7 and a molecular weight of 545.60 g/mol. Its IUPAC name is acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethoxy]hexylamino]ethyl]phenol.

Molecular Properties

• Compound Name: acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethoxy]hexylamino]ethyl]phenol
• PubChem CID: 66844980
• Molecular Formula: C27H38F3NO7
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.26
• IUPAC Name: acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethoxy]hexylamino]ethyl]phenol
• SMILES: CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2ccc(C(F)(F)F)cc2)ccc1O
• InChI: InChI=1S/C25H34F3NO5.C2H4O2/c26-25(27,28)22-8-5-19(6-9-22)18-34-14-13-33-12-4-2-1-3-11-29-16-24(32)20-7-10-23(31)21(15-20)17-30;1-2(3)4/h5-10,15,24,29-32H,1-4,11-14,16-18H2;1H3,(H,3,4)/t24-;/m0./s1
• InChIKey: CSFAGZGURADHQW-JIDHJSLPSA-N
• XLogP: 4.41
• TPSA: 128.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethoxy]hexylamino]ethyl]phenol?

The IUPAC name of acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethoxy]hexylamino]ethyl]phenol (CID 66844980) is acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethoxy]hexylamino]ethyl]phenol.

What is the SMILES notation for acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethoxy]hexylamino]ethyl]phenol?

The canonical SMILES for acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethoxy]hexylamino]ethyl]phenol is CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2ccc(C(F)(F)F)cc2)ccc1O.

What is the InChIKey of acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethoxy]hexylamino]ethyl]phenol?

The InChIKey is CSFAGZGURADHQW-JIDHJSLPSA-N. The full InChI is InChI=1S/C25H34F3NO5.C2H4O2/c26-25(27,28)22-8-5-19(6-9-22)18-34-14-13-33-12-4-2-1-3-11-29-16-24(32)20-7-10-23(31)21(15-20)17-30;1-2(3)4/h5-10,15,24,29-32H,1-4,11-14,16-18H2;1H3,(H,3,4)/t24-;/m0./s1.

What are the key properties of acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethoxy]hexylamino]ethyl]phenol?

acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethoxy]hexylamino]ethyl]phenol has a molecular weight of 545.60 g/mol, XLogP of 4.41, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethoxy]hexylamino]ethyl]phenol is sourced from PubChem (CID 66844980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).