2,6-ditert-butyl-4-(4-chlorophenyl)iminocyclohexa-2,5-dien-1-one

C20H24ClNO — CID 2870901

IUPAC2,6-ditert-butyl-4-(4-chlorophenyl)iminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=Nc2ccc(Cl)cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C20H24ClNO/c1-19(2,3)16-11-15(12-17(18(16)23)20(4,5)6)22-14-9-7-13(21)8-10-14/h7-12H,1-6H3
InChIKeyFMCJKNQRIIVRKJ-UHFFFAOYSA-N
MW329.87 g/mol
LogP5.94
Rot. Bonds1

About 2,6-ditert-butyl-4-(4-chlorophenyl)iminocyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-(4-chlorophenyl)iminocyclohexa-2,5-dien-1-one (PubChem CID 2870901) has the molecular formula C20H24ClNO and a molecular weight of 329.87 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(4-chlorophenyl)iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(4-chlorophenyl)iminocyclohexa-2,5-dien-1-one
PubChem CID2870901
Molecular FormulaC20H24ClNO
Molecular Weight329.87 g/mol
Exact Mass329.15
IUPAC Name2,6-ditert-butyl-4-(4-chlorophenyl)iminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=Nc2ccc(Cl)cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C20H24ClNO/c1-19(2,3)16-11-15(12-17(18(16)23)20(4,5)6)22-14-9-7-13(21)8-10-14/h7-12H,1-6H3
InChIKeyFMCJKNQRIIVRKJ-UHFFFAOYSA-N
XLogP5.94
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.87
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,6-Bis(1,1-dimethylethyl)cyclohexa-2,5-diene-1,4-dione, 4-p-tolylimine
CID 628142
2,6-Ditert-butyl-4-(phenylimino)-2,5-cyclohexadien-1-one
CID 626456
(4E)-4-[(4-Chlorophenyl)imino]-2-pentanone
CID 289788
2,6-Ditert-butyl-4-(4-fluorophenyl)iminocyclohexa-2,5-dien-1-one
CID 134936494
3-(4-Chlorophenyl)imino-5-methylcyclohexan-1-one
CID 57147109
5-(4-Chlorophenyl)imino-3,3-dimethylcyclohexan-1-one
CID 90974423
2,6-Ditert-butyl-4-(4-iodophenyl)iminocyclohexa-2,5-dien-1-one
CID 12975804
2-(2,4-Dichlorophenyl)imino-5,5-dimethylcyclohexan-1-one
CID 90809664
2-(4-Chlorophenyl)imino-5,5-dimethylcyclohexan-1-one
CID 91244856
3-(4-Chlorophenyl)imino-2,5-dimethylcyclohexan-1-one
CID 123147306
N-phenyl-2,6-di-t-butyl-p-benzoquinone imine
CID 129810195
3-Chloro-4-((4-chlorophenyl)imino)cyclohexa-2,5-dien-1-one
CID 177796153

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(4-chlorophenyl)iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(4-chlorophenyl)iminocyclohexa-2,5-dien-1-one (CID 2870901) is 2,6-ditert-butyl-4-(4-chlorophenyl)iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(4-chlorophenyl)iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(4-chlorophenyl)iminocyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=Nc2ccc(Cl)cc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-(4-chlorophenyl)iminocyclohexa-2,5-dien-1-one?
The InChIKey is FMCJKNQRIIVRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO/c1-19(2,3)16-11-15(12-17(18(16)23)20(4,5)6)22-14-9-7-13(21)8-10-14/h7-12H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-(4-chlorophenyl)iminocyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(4-chlorophenyl)iminocyclohexa-2,5-dien-1-one has a molecular weight of 329.87 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(4-chlorophenyl)iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 2870901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).