propyl 3-[(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

C29H26ClNO6 — CID 108678158

About propyl 3-[(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

propyl 3-[(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (PubChem CID 108678158) has the molecular formula C29H26ClNO6 and a molecular weight of 519.98 g/mol. Its IUPAC name is propyl 3-[(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propyl 3-[(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
• PubChem CID: 108678158
• Molecular Formula: C29H26ClNO6
• Molecular Weight: 519.98 g/mol
• Exact Mass: 519.14
• IUPAC Name: propyl 3-[(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
• SMILES: CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OCC)ccc3Cl)C2c2ccccc2)c1
• InChI: InChI=1S/C29H26ClNO6/c1-3-15-37-29(35)19-11-8-12-20(16-19)31-25(18-9-6-5-7-10-18)24(27(33)28(31)34)26(32)22-17-21(36-4-2)13-14-23(22)30/h5-14,16-17,25,32H,3-4,15H2,1-2H3/b26-24+
• InChIKey: XORPAUGRCOMARV-SHHOIMCASA-N
• XLogP: 5.93
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.98
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 propyl 3-[(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?

The IUPAC name of propyl 3-[(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (CID 108678158) is propyl 3-[(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.

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

The canonical SMILES for propyl 3-[(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OCC)ccc3Cl)C2c2ccccc2)c1.

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

The InChIKey is XORPAUGRCOMARV-SHHOIMCASA-N. The full InChI is InChI=1S/C29H26ClNO6/c1-3-15-37-29(35)19-11-8-12-20(16-19)31-25(18-9-6-5-7-10-18)24(27(33)28(31)34)26(32)22-17-21(36-4-2)13-14-23(22)30/h5-14,16-17,25,32H,3-4,15H2,1-2H3/b26-24+.

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

propyl 3-[(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate has a molecular weight of 519.98 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108678158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).