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

C18H17Cl2NO2 — CID 59944937

IUPAC2-tert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=CN=C2C=C(Cl)C(=O)C(Cl)=C2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H17Cl2NO2/c1-10-5-11(6-13(16(10)22)18(2,3)4)9-21-12-7-14(19)17(23)15(20)8-12/h5-9H,1-4H3
InChIKeyAFPHZJCURADWPU-UHFFFAOYSA-N
MW350.25 g/mol
LogP4.64
Rot. Bonds1

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

2-tert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one (PubChem CID 59944937) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is 2-tert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-tert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one
PubChem CID59944937
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC Name2-tert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=CN=C2C=C(Cl)C(=O)C(Cl)=C2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H17Cl2NO2/c1-10-5-11(6-13(16(10)22)18(2,3)4)9-21-12-7-14(19)17(23)15(20)8-12/h5-9H,1-4H3
InChIKeyAFPHZJCURADWPU-UHFFFAOYSA-N
XLogP4.64
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 54.64
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

2,6-Ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 4083676
2,6-Ditert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 14508776
4-[(3,5-Ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 59944875
2-Tert-butyl-4-[[(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one
CID 59944878
2-Tert-butyl-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]-6-methylcyclohexa-2,5-dien-1-one
CID 59944929
2-Tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 59944952
2,6-Ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 59944993
2,5-ditert-butyl-3,6-dichloro-4-methylidenecyclohexa-2,5-dien-1-one;ethane;N-methyl-4-methylidenecyclohexa-2,5-dien-1-imine
CID 145565800
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
2,6-Ditert-butyl-4-{[(4-oxo-2,5-cyclohexadien-1-ylidene)amino]methylene}-2,5-cyclohexadien-1-one hydrochloride
CID 45047952
2,4-ditert-butyl-6-[(E)-2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]ethenyl]iminocyclohexa-2,4-dien-1-one
CID 102488199

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 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) is 2-tert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-tert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-tert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one is CC1=CC(=CN=C2C=C(Cl)C(=O)C(Cl)=C2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2-tert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one?
The InChIKey is AFPHZJCURADWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO2/c1-10-5-11(6-13(16(10)22)18(2,3)4)9-21-12-7-14(19)17(23)15(20)8-12/h5-9H,1-4H3.
What are the key properties of 2-tert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one?
2-tert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one has a molecular weight of 350.25 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59944937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).