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

C21H27NO — CID 628142

IUPAC2,6-ditert-butyl-4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one
SMILESCc1ccc(N=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1
InChIInChI=1S/C21H27NO/c1-14-8-10-15(11-9-14)22-16-12-17(20(2,3)4)19(23)18(13-16)21(5,6)7/h8-13H,1-7H3
InChIKeyIXVRZZQTYWNFCJ-UHFFFAOYSA-N
MW309.45 g/mol
LogP5.60
Rot. Bonds1

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

2,6-ditert-butyl-4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one (PubChem CID 628142) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one
PubChem CID628142
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name2,6-ditert-butyl-4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one
SMILESCc1ccc(N=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1
InChIInChI=1S/C21H27NO/c1-14-8-10-15(11-9-14)22-16-12-17(20(2,3)4)19(23)18(13-16)21(5,6)7/h8-13H,1-7H3
InChIKeyIXVRZZQTYWNFCJ-UHFFFAOYSA-N
XLogP5.60
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.60
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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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one (CID 628142) is 2,6-ditert-butyl-4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one is Cc1ccc(N=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one?
The InChIKey is IXVRZZQTYWNFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-14-8-10-15(11-9-14)22-16-12-17(20(2,3)4)19(23)18(13-16)21(5,6)7/h8-13H,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one has a molecular weight of 309.45 g/mol, XLogP of 5.60, 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-methylphenyl)iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 628142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).