4-tert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,6-dimethylcyclohexa-2,4-dien-1-one

C18H19Cl2NO2 — CID 10428046

IUPAC4-tert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(C(C)(C)C)=CC(C)(N=C2C=C(Cl)C(=O)C(Cl)=C2)C1=O
InChIInChI=1S/C18H19Cl2NO2/c1-10-6-11(17(2,3)4)9-18(5,16(10)23)21-12-7-13(19)15(22)14(20)8-12/h6-9H,1-5H3
InChIKeySSPUEOUQAATRBW-UHFFFAOYSA-N
MW352.26 g/mol
LogP4.52
Rot. Bonds1

About 4-tert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,6-dimethylcyclohexa-2,4-dien-1-one

4-tert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,6-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 10428046) has the molecular formula C18H19Cl2NO2 and a molecular weight of 352.26 g/mol. Its IUPAC name is 4-tert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,6-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-tert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,6-dimethylcyclohexa-2,4-dien-1-one
PubChem CID10428046
Molecular FormulaC18H19Cl2NO2
Molecular Weight352.26 g/mol
Exact Mass351.08
IUPAC Name4-tert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(C(C)(C)C)=CC(C)(N=C2C=C(Cl)C(=O)C(Cl)=C2)C1=O
InChIInChI=1S/C18H19Cl2NO2/c1-10-6-11(17(2,3)4)9-18(5,16(10)23)21-12-7-13(19)15(22)14(20)8-12/h6-9H,1-5H3
InChIKeySSPUEOUQAATRBW-UHFFFAOYSA-N
XLogP4.52
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Tert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one
CID 59944937
2,6-Ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methylcyclohexa-2,5-dien-1-one
CID 10046131
2,4,6-Tritert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,5-dien-1-one
CID 10252467
2,4,6-Tritert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,4-dien-1-one
CID 10388295
4-[(3,5-Dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4,6-trimethylcyclohexa-2,5-dien-1-one
CID 11722895

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,6-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 4-tert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,6-dimethylcyclohexa-2,4-dien-1-one (CID 10428046) is 4-tert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,6-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-tert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,6-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-tert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,6-dimethylcyclohexa-2,4-dien-1-one is CC1=CC(C(C)(C)C)=CC(C)(N=C2C=C(Cl)C(=O)C(Cl)=C2)C1=O.
What is the InChIKey of 4-tert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,6-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is SSPUEOUQAATRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO2/c1-10-6-11(17(2,3)4)9-18(5,16(10)23)21-12-7-13(19)15(22)14(20)8-12/h6-9H,1-5H3.
What are the key properties of 4-tert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,6-dimethylcyclohexa-2,4-dien-1-one?
4-tert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,6-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 352.26 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,6-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 10428046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).