5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-2-nitrophenol

C27H16F6N2O8 — CID 11952593

About 5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-2-nitrophenol

5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-2-nitrophenol (PubChem CID 11952593) has the molecular formula C27H16F6N2O8 and a molecular weight of 610.42 g/mol. Its IUPAC name is 5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-2-nitrophenol.

Molecular Properties

• Compound Name: 5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-2-nitrophenol
• PubChem CID: 11952593
• Molecular Formula: C27H16F6N2O8
• Molecular Weight: 610.42 g/mol
• Exact Mass: 610.08
• IUPAC Name: 5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-2-nitrophenol
• SMILES: O=[N+]([O-])c1ccc(Oc2ccc(C(c3ccc(Oc4ccc([N+](=O)[O-])c(O)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1O
• InChI: InChI=1S/C27H16F6N2O8/c28-26(29,30)25(27(31,32)33,15-1-5-17(6-2-15)42-19-9-11-21(34(38)39)23(36)13-19)16-3-7-18(8-4-16)43-20-10-12-22(35(40)41)24(37)14-20/h1-14,36-37H
• InChIKey: SMRVAJMKBHGYGC-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 145.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.42
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-2-nitrophenol?

The IUPAC name of 5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-2-nitrophenol (CID 11952593) is 5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-2-nitrophenol.

What is the SMILES notation for 5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-2-nitrophenol?

The canonical SMILES for 5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-2-nitrophenol is O=[N+]([O-])c1ccc(Oc2ccc(C(c3ccc(Oc4ccc([N+](=O)[O-])c(O)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1O.

What is the InChIKey of 5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-2-nitrophenol?

The InChIKey is SMRVAJMKBHGYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F6N2O8/c28-26(29,30)25(27(31,32)33,15-1-5-17(6-2-15)42-19-9-11-21(34(38)39)23(36)13-19)16-3-7-18(8-4-16)43-20-10-12-22(35(40)41)24(37)14-20/h1-14,36-37H.

What are the key properties of 5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-2-nitrophenol?

5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-2-nitrophenol has a molecular weight of 610.42 g/mol, XLogP of 7.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-2-nitrophenol is sourced from PubChem (CID 11952593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).