2,4-ditert-butyl-6-(1-phenylethyliminomethyl)cyclohexa-2,4-dien-1-one

C23H31NO — CID 102429635

IUPAC2,4-ditert-butyl-6-(1-phenylethyliminomethyl)cyclohexa-2,4-dien-1-one
SMILESCC(/N=C/C1C=C(C(C)(C)C)C=C(C(C)(C)C)C1=O)c1ccccc1
InChIInChI=1S/C23H31NO/c1-16(17-11-9-8-10-12-17)24-15-18-13-19(22(2,3)4)14-20(21(18)25)23(5,6)7/h8-16,18H,1-7H3/b24-15+
InChIKeyMLXKKIROCZQDKO-BUVRLJJBSA-N
MW337.51 g/mol
LogP5.96
Rot. Bonds3

About 2,4-ditert-butyl-6-(1-phenylethyliminomethyl)cyclohexa-2,4-dien-1-one

2,4-ditert-butyl-6-(1-phenylethyliminomethyl)cyclohexa-2,4-dien-1-one (PubChem CID 102429635) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(1-phenylethyliminomethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(1-phenylethyliminomethyl)cyclohexa-2,4-dien-1-one
PubChem CID102429635
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name2,4-ditert-butyl-6-(1-phenylethyliminomethyl)cyclohexa-2,4-dien-1-one
SMILESCC(/N=C/C1C=C(C(C)(C)C)C=C(C(C)(C)C)C1=O)c1ccccc1
InChIInChI=1S/C23H31NO/c1-16(17-11-9-8-10-12-17)24-15-18-13-19(22(2,3)4)14-20(21(18)25)23(5,6)7/h8-16,18H,1-7H3/b24-15+
InChIKeyMLXKKIROCZQDKO-BUVRLJJBSA-N
XLogP5.96
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(1-phenylethyliminomethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2,4-ditert-butyl-6-(1-phenylethyliminomethyl)cyclohexa-2,4-dien-1-one (CID 102429635) is 2,4-ditert-butyl-6-(1-phenylethyliminomethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,4-ditert-butyl-6-(1-phenylethyliminomethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,4-ditert-butyl-6-(1-phenylethyliminomethyl)cyclohexa-2,4-dien-1-one is CC(/N=C/C1C=C(C(C)(C)C)C=C(C(C)(C)C)C1=O)c1ccccc1.
What is the InChIKey of 2,4-ditert-butyl-6-(1-phenylethyliminomethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is MLXKKIROCZQDKO-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H31NO/c1-16(17-11-9-8-10-12-17)24-15-18-13-19(22(2,3)4)14-20(21(18)25)23(5,6)7/h8-16,18H,1-7H3/b24-15+.
What are the key properties of 2,4-ditert-butyl-6-(1-phenylethyliminomethyl)cyclohexa-2,4-dien-1-one?
2,4-ditert-butyl-6-(1-phenylethyliminomethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 337.51 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(1-phenylethyliminomethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 102429635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).