propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

C27H22ClNO5 — CID 108678104

About propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (PubChem CID 108678104) has the molecular formula C27H22ClNO5 and a molecular weight of 475.93 g/mol. Its IUPAC name is propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
• PubChem CID: 108678104
• Molecular Formula: C27H22ClNO5
• Molecular Weight: 475.93 g/mol
• Exact Mass: 475.12
• IUPAC Name: propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
• SMILES: CC(C)OC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2ccccc2)c1
• InChI: InChI=1S/C27H22ClNO5/c1-16(2)34-27(33)19-9-6-10-21(15-19)29-23(17-7-4-3-5-8-17)22(25(31)26(29)32)24(30)18-11-13-20(28)14-12-18/h3-16,23,30H,1-2H3/b24-22+
• InChIKey: MCWQWKCXZQRJCD-ZNTNEXAZSA-N
• XLogP: 5.53
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.93
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?

The IUPAC name of propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (CID 108678104) is propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.

What is the SMILES notation for propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?

The canonical SMILES for propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is CC(C)OC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2ccccc2)c1.

What is the InChIKey of propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?

The InChIKey is MCWQWKCXZQRJCD-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H22ClNO5/c1-16(2)34-27(33)19-9-6-10-21(15-19)29-23(17-7-4-3-5-8-17)22(25(31)26(29)32)24(30)18-11-13-20(28)14-12-18/h3-16,23,30H,1-2H3/b24-22+.

What are the key properties of propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?

propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate has a molecular weight of 475.93 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108678104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).