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

C21H24F2N2O — CID 20734278

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

2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 20734278) has the molecular formula C21H24F2N2O and a molecular weight of 358.43 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
• PubChem CID: 20734278
• Molecular Formula: C21H24F2N2O
• Molecular Weight: 358.43 g/mol
• Exact Mass: 358.19
• IUPAC Name: 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
• SMILES: CC(C)(C)C1=CC(=C/N=N/c2ccc(F)cc2F)C=C(C(C)(C)C)C1=O
• InChI: InChI=1S/C21H24F2N2O/c1-20(2,3)15-9-13(10-16(19(15)26)21(4,5)6)12-24-25-18-8-7-14(22)11-17(18)23/h7-12H,1-6H3/b25-24+
• InChIKey: UUWOTGALCADFNM-OCOZRVBESA-N
• XLogP: 6.46
• 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	358.43
LogP ≤ 5	6.46
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-[[(2,4-difluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?

The IUPAC name of 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 20734278) is 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

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

The canonical SMILES for 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2ccc(F)cc2F)C=C(C(C)(C)C)C1=O.

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

The InChIKey is UUWOTGALCADFNM-OCOZRVBESA-N. The full InChI is InChI=1S/C21H24F2N2O/c1-20(2,3)15-9-13(10-16(19(15)26)21(4,5)6)12-24-25-18-8-7-14(22)11-17(18)23/h7-12H,1-6H3/b25-24+.

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

2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 358.43 g/mol, XLogP of 6.46, 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-[[(2,4-difluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20734278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).