2,4-ditert-butyl-6-[3-[4-fluoro-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol

C30H45FNOP — CID 89356185

About 2,4-ditert-butyl-6-[3-[4-fluoro-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol

2,4-ditert-butyl-6-[3-[4-fluoro-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol (PubChem CID 89356185) has the molecular formula C30H45FNOP and a molecular weight of 485.67 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3-[4-fluoro-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[3-[4-fluoro-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol
• PubChem CID: 89356185
• Molecular Formula: C30H45FNOP
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.32
• IUPAC Name: 2,4-ditert-butyl-6-[3-[4-fluoro-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol
• SMILES: CCCCCC(CC)(Pc1ccc(F)cc1/C=N\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C30H45FNOP/c1-10-12-13-16-30(11-2,34-26-15-14-23(31)17-21(26)20-32-9)25-19-22(28(3,4)5)18-24(27(25)33)29(6,7)8/h14-15,17-20,33-34H,10-13,16H2,1-9H3/b32-20-
• InChIKey: JBKHOTQNPXSBJR-RGXNXFOYSA-N
• XLogP: 8.36
• TPSA: 32.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.67
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[3-[4-fluoro-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[3-[4-fluoro-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol (CID 89356185) is 2,4-ditert-butyl-6-[3-[4-fluoro-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[3-[4-fluoro-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[3-[4-fluoro-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol is CCCCCC(CC)(Pc1ccc(F)cc1/C=N\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.

What is the InChIKey of 2,4-ditert-butyl-6-[3-[4-fluoro-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol?

The InChIKey is JBKHOTQNPXSBJR-RGXNXFOYSA-N. The full InChI is InChI=1S/C30H45FNOP/c1-10-12-13-16-30(11-2,34-26-15-14-23(31)17-21(26)20-32-9)25-19-22(28(3,4)5)18-24(27(25)33)29(6,7)8/h14-15,17-20,33-34H,10-13,16H2,1-9H3/b32-20-.

What are the key properties of 2,4-ditert-butyl-6-[3-[4-fluoro-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol?

2,4-ditert-butyl-6-[3-[4-fluoro-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol has a molecular weight of 485.67 g/mol, XLogP of 8.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[3-[4-fluoro-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol is sourced from PubChem (CID 89356185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).