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

C23H27F3N2O — CID 20734245

IUPAC2,6-ditert-butyl-4-[1-[[4-(trifluoromethyl)phenyl]diazenyl]ethylidene]cyclohexa-2,5-dien-1-one
SMILESCC(/N=N/c1ccc(C(F)(F)F)cc1)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C23H27F3N2O/c1-14(27-28-17-10-8-16(9-11-17)23(24,25)26)15-12-18(21(2,3)4)20(29)19(13-15)22(5,6)7/h8-13H,1-7H3/b28-27+
InChIKeyZXYREVDTANFSRX-BYYHNAKLSA-N
MW404.48 g/mol
LogP7.59
Rot. Bonds2

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

2,6-ditert-butyl-4-[1-[[4-(trifluoromethyl)phenyl]diazenyl]ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 20734245) has the molecular formula C23H27F3N2O and a molecular weight of 404.48 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[1-[[4-(trifluoromethyl)phenyl]diazenyl]ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[1-[[4-(trifluoromethyl)phenyl]diazenyl]ethylidene]cyclohexa-2,5-dien-1-one
PubChem CID20734245
Molecular FormulaC23H27F3N2O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name2,6-ditert-butyl-4-[1-[[4-(trifluoromethyl)phenyl]diazenyl]ethylidene]cyclohexa-2,5-dien-1-one
SMILESCC(/N=N/c1ccc(C(F)(F)F)cc1)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C23H27F3N2O/c1-14(27-28-17-10-8-16(9-11-17)23(24,25)26)15-12-18(21(2,3)4)20(29)19(13-15)22(5,6)7/h8-13H,1-7H3/b28-27+
InChIKeyZXYREVDTANFSRX-BYYHNAKLSA-N
XLogP7.59
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[1-[[4-(trifluoromethyl)phenyl]diazenyl]ethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[1-[[4-(trifluoromethyl)phenyl]diazenyl]ethylidene]cyclohexa-2,5-dien-1-one (CID 20734245) is 2,6-ditert-butyl-4-[1-[[4-(trifluoromethyl)phenyl]diazenyl]ethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[1-[[4-(trifluoromethyl)phenyl]diazenyl]ethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[1-[[4-(trifluoromethyl)phenyl]diazenyl]ethylidene]cyclohexa-2,5-dien-1-one is CC(/N=N/c1ccc(C(F)(F)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-(trifluoromethyl)phenyl]diazenyl]ethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is ZXYREVDTANFSRX-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H27F3N2O/c1-14(27-28-17-10-8-16(9-11-17)23(24,25)26)15-12-18(21(2,3)4)20(29)19(13-15)22(5,6)7/h8-13H,1-7H3/b28-27+.
What are the key properties of 2,6-ditert-butyl-4-[1-[[4-(trifluoromethyl)phenyl]diazenyl]ethylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[1-[[4-(trifluoromethyl)phenyl]diazenyl]ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 404.48 g/mol, XLogP of 7.59, 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-(trifluoromethyl)phenyl]diazenyl]ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20734245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).