5-cyclohexyl-4-(4-methoxybenzoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione

C28H28N2O5 — CID 123669022

About 5-cyclohexyl-4-(4-methoxybenzoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione

5-cyclohexyl-4-(4-methoxybenzoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 123669022) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 5-cyclohexyl-4-(4-methoxybenzoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-cyclohexyl-4-(4-methoxybenzoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 123669022
• Molecular Formula: C28H28N2O5
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.20
• IUPAC Name: 5-cyclohexyl-4-(4-methoxybenzoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(-c4cc(C)no4)cc3)C2C2CCCCC2)cc1
• InChI: InChI=1S/C28H28N2O5/c1-17-16-23(35-29-17)18-8-12-21(13-9-18)30-25(19-6-4-3-5-7-19)24(27(32)28(30)33)26(31)20-10-14-22(34-2)15-11-20/h8-16,19,24-25H,3-7H2,1-2H3
• InChIKey: HGIDQERCOXFTQE-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 89.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-(4-methoxybenzoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of 5-cyclohexyl-4-(4-methoxybenzoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione (CID 123669022) is 5-cyclohexyl-4-(4-methoxybenzoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for 5-cyclohexyl-4-(4-methoxybenzoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for 5-cyclohexyl-4-(4-methoxybenzoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione is COc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(-c4cc(C)no4)cc3)C2C2CCCCC2)cc1.

What is the InChIKey of 5-cyclohexyl-4-(4-methoxybenzoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione?

The InChIKey is HGIDQERCOXFTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-17-16-23(35-29-17)18-8-12-21(13-9-18)30-25(19-6-4-3-5-7-19)24(27(32)28(30)33)26(31)20-10-14-22(34-2)15-11-20/h8-16,19,24-25H,3-7H2,1-2H3.

What are the key properties of 5-cyclohexyl-4-(4-methoxybenzoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione?

5-cyclohexyl-4-(4-methoxybenzoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 472.54 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexyl-4-(4-methoxybenzoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 123669022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).