2-methylbutan-2-yl 2-chloro-4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate

C24H23Cl2N3O4 — CID 176914307

About 2-methylbutan-2-yl 2-chloro-4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate

2-methylbutan-2-yl 2-chloro-4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate (PubChem CID 176914307) has the molecular formula C24H23Cl2N3O4 and a molecular weight of 488.37 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-chloro-4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: 2-methylbutan-2-yl 2-chloro-4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate
• PubChem CID: 176914307
• Molecular Formula: C24H23Cl2N3O4
• Molecular Weight: 488.37 g/mol
• Exact Mass: 487.11
• IUPAC Name: 2-methylbutan-2-yl 2-chloro-4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate
• SMILES: CCC(C)(C)OC(=O)c1ccc(N2C(=O)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)cc1Cl
• InChI: InChI=1S/C24H23Cl2N3O4/c1-6-23(2,3)33-20(30)17-10-9-16(12-19(17)26)29-22(32)28(21(31)24(29,4)5)15-8-7-14(13-27)18(25)11-15/h7-12H,6H2,1-5H3
• InChIKey: KDBGWOZJRHIIOL-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 90.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.37
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-chloro-4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate?

The IUPAC name of 2-methylbutan-2-yl 2-chloro-4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate (CID 176914307) is 2-methylbutan-2-yl 2-chloro-4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate.

What is the SMILES notation for 2-methylbutan-2-yl 2-chloro-4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate?

The canonical SMILES for 2-methylbutan-2-yl 2-chloro-4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate is CCC(C)(C)OC(=O)c1ccc(N2C(=O)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)cc1Cl.

What is the InChIKey of 2-methylbutan-2-yl 2-chloro-4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate?

The InChIKey is KDBGWOZJRHIIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O4/c1-6-23(2,3)33-20(30)17-10-9-16(12-19(17)26)29-22(32)28(21(31)24(29,4)5)15-8-7-14(13-27)18(25)11-15/h7-12H,6H2,1-5H3.

What are the key properties of 2-methylbutan-2-yl 2-chloro-4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate?

2-methylbutan-2-yl 2-chloro-4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate has a molecular weight of 488.37 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylbutan-2-yl 2-chloro-4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate is sourced from PubChem (CID 176914307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).