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

C22H26F2N2O — CID 20734261

IUPAC2,6-ditert-butyl-4-[1-[(2,4-difluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one
SMILESCC(/N=N/c1ccc(F)cc1F)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C22H26F2N2O/c1-13(25-26-19-9-8-15(23)12-18(19)24)14-10-16(21(2,3)4)20(27)17(11-14)22(5,6)7/h8-12H,1-7H3/b26-25+
InChIKeyFQPXMQNQDHKCKE-OCEACIFDSA-N
MW372.46 g/mol
LogP6.85
Rot. Bonds2

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

2,6-ditert-butyl-4-[1-[(2,4-difluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 20734261) has the molecular formula C22H26F2N2O and a molecular weight of 372.46 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[1-[(2,4-difluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[1-[(2,4-difluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one
PubChem CID20734261
Molecular FormulaC22H26F2N2O
Molecular Weight372.46 g/mol
Exact Mass372.20
IUPAC Name2,6-ditert-butyl-4-[1-[(2,4-difluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one
SMILESCC(/N=N/c1ccc(F)cc1F)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C22H26F2N2O/c1-13(25-26-19-9-8-15(23)12-18(19)24)14-10-16(21(2,3)4)20(27)17(11-14)22(5,6)7/h8-12H,1-7H3/b26-25+
InChIKeyFQPXMQNQDHKCKE-OCEACIFDSA-N
XLogP6.85
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 56.85
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-[(2,4-difluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[1-[(2,4-difluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one (CID 20734261) is 2,6-ditert-butyl-4-[1-[(2,4-difluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[1-[(2,4-difluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[1-[(2,4-difluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one is CC(/N=N/c1ccc(F)cc1F)=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-[(2,4-difluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is FQPXMQNQDHKCKE-OCEACIFDSA-N. The full InChI is InChI=1S/C22H26F2N2O/c1-13(25-26-19-9-8-15(23)12-18(19)24)14-10-16(21(2,3)4)20(27)17(11-14)22(5,6)7/h8-12H,1-7H3/b26-25+.
What are the key properties of 2,6-ditert-butyl-4-[1-[(2,4-difluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[1-[(2,4-difluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 372.46 g/mol, XLogP of 6.85, 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-[(2,4-difluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20734261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).