2,6-ditert-butyl-4-[1-[(4-fluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one

C22H27FN2O — CID 20734264

About 2,6-ditert-butyl-4-[1-[(4-fluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[1-[(4-fluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 20734264) has the molecular formula C22H27FN2O and a molecular weight of 354.47 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[1-[(4-fluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[1-[(4-fluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one
• PubChem CID: 20734264
• Molecular Formula: C22H27FN2O
• Molecular Weight: 354.47 g/mol
• Exact Mass: 354.21
• IUPAC Name: 2,6-ditert-butyl-4-[1-[(4-fluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one
• SMILES: CC(/N=N/c1ccc(F)cc1)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
• InChI: InChI=1S/C22H27FN2O/c1-14(24-25-17-10-8-16(23)9-11-17)15-12-18(21(2,3)4)20(26)19(13-15)22(5,6)7/h8-13H,1-7H3/b25-24+
• InChIKey: KSJRUCBEHVGQMU-OCOZRVBESA-N
• XLogP: 6.71
• TPSA: 41.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.47
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[1-[(4-fluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one?

The IUPAC name of 2,6-ditert-butyl-4-[1-[(4-fluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one (CID 20734264) is 2,6-ditert-butyl-4-[1-[(4-fluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one.

What is the SMILES notation for 2,6-ditert-butyl-4-[1-[(4-fluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one?

The canonical SMILES for 2,6-ditert-butyl-4-[1-[(4-fluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one is CC(/N=N/c1ccc(F)cc1)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.

What is the InChIKey of 2,6-ditert-butyl-4-[1-[(4-fluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one?

The InChIKey is KSJRUCBEHVGQMU-OCOZRVBESA-N. The full InChI is InChI=1S/C22H27FN2O/c1-14(24-25-17-10-8-16(23)9-11-17)15-12-18(21(2,3)4)20(26)19(13-15)22(5,6)7/h8-13H,1-7H3/b25-24+.

What are the key properties of 2,6-ditert-butyl-4-[1-[(4-fluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one?

2,6-ditert-butyl-4-[1-[(4-fluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 354.47 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[1-[(4-fluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20734264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).