[2-tert-butyl-3,3-dimethyl-2-(5-oxo-4-phenylimidazolidin-1-yl)butanoyl] benzoate

C26H32N2O4 — CID 21291918

IUPAC[2-tert-butyl-3,3-dimethyl-2-(5-oxo-4-phenylimidazolidin-1-yl)butanoyl] benzoate
SMILESCC(C)(C)C(C(=O)OC(=O)c1ccccc1)(N1CNC(c2ccccc2)C1=O)C(C)(C)C
InChIInChI=1S/C26H32N2O4/c1-24(2,3)26(25(4,5)6,23(31)32-22(30)19-15-11-8-12-16-19)28-17-27-20(21(28)29)18-13-9-7-10-14-18/h7-16,20,27H,17H2,1-6H3
InChIKeyPFEIETKHCSFVMQ-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.33
Rot. Bonds4

About [2-tert-butyl-3,3-dimethyl-2-(5-oxo-4-phenylimidazolidin-1-yl)butanoyl] benzoate

[2-tert-butyl-3,3-dimethyl-2-(5-oxo-4-phenylimidazolidin-1-yl)butanoyl] benzoate (PubChem CID 21291918) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is [2-tert-butyl-3,3-dimethyl-2-(5-oxo-4-phenylimidazolidin-1-yl)butanoyl] benzoate.

Molecular Properties

Compound Name[2-tert-butyl-3,3-dimethyl-2-(5-oxo-4-phenylimidazolidin-1-yl)butanoyl] benzoate
PubChem CID21291918
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name[2-tert-butyl-3,3-dimethyl-2-(5-oxo-4-phenylimidazolidin-1-yl)butanoyl] benzoate
SMILESCC(C)(C)C(C(=O)OC(=O)c1ccccc1)(N1CNC(c2ccccc2)C1=O)C(C)(C)C
InChIInChI=1S/C26H32N2O4/c1-24(2,3)26(25(4,5)6,23(31)32-22(30)19-15-11-8-12-16-19)28-17-27-20(21(28)29)18-13-9-7-10-14-18/h7-16,20,27H,17H2,1-6H3
InChIKeyPFEIETKHCSFVMQ-UHFFFAOYSA-N
XLogP4.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-tert-butyl-3,3-dimethyl-2-(5-oxo-4-phenylimidazolidin-1-yl)butanoyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-3,3-dimethyl-2-(5-oxo-4-phenylimidazolidin-1-yl)butanoyl] benzoate?
The IUPAC name of [2-tert-butyl-3,3-dimethyl-2-(5-oxo-4-phenylimidazolidin-1-yl)butanoyl] benzoate (CID 21291918) is [2-tert-butyl-3,3-dimethyl-2-(5-oxo-4-phenylimidazolidin-1-yl)butanoyl] benzoate.
What is the SMILES notation for [2-tert-butyl-3,3-dimethyl-2-(5-oxo-4-phenylimidazolidin-1-yl)butanoyl] benzoate?
The canonical SMILES for [2-tert-butyl-3,3-dimethyl-2-(5-oxo-4-phenylimidazolidin-1-yl)butanoyl] benzoate is CC(C)(C)C(C(=O)OC(=O)c1ccccc1)(N1CNC(c2ccccc2)C1=O)C(C)(C)C.
What is the InChIKey of [2-tert-butyl-3,3-dimethyl-2-(5-oxo-4-phenylimidazolidin-1-yl)butanoyl] benzoate?
The InChIKey is PFEIETKHCSFVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-24(2,3)26(25(4,5)6,23(31)32-22(30)19-15-11-8-12-16-19)28-17-27-20(21(28)29)18-13-9-7-10-14-18/h7-16,20,27H,17H2,1-6H3.
What are the key properties of [2-tert-butyl-3,3-dimethyl-2-(5-oxo-4-phenylimidazolidin-1-yl)butanoyl] benzoate?
[2-tert-butyl-3,3-dimethyl-2-(5-oxo-4-phenylimidazolidin-1-yl)butanoyl] benzoate has a molecular weight of 436.55 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-3,3-dimethyl-2-(5-oxo-4-phenylimidazolidin-1-yl)butanoyl] benzoate is sourced from PubChem (CID 21291918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).