propyl 3-[(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

C31H31NO6 — CID 108678161

About propyl 3-[(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

propyl 3-[(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (PubChem CID 108678161) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is propyl 3-[(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propyl 3-[(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
• PubChem CID: 108678161
• Molecular Formula: C31H31NO6
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.22
• IUPAC Name: propyl 3-[(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
• SMILES: CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC(C)C)c3)C2c2ccccc2)c1
• InChI: InChI=1S/C31H31NO6/c1-4-16-37-31(36)23-13-8-14-24(17-23)32-27(21-10-6-5-7-11-21)26(29(34)30(32)35)28(33)22-12-9-15-25(18-22)38-19-20(2)3/h5-15,17-18,20,27,33H,4,16,19H2,1-3H3/b28-26+
• InChIKey: DYBHRBBYDSLITO-BYCLXTJYSA-N
• XLogP: 5.91
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.91
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-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?

The IUPAC name of propyl 3-[(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (CID 108678161) is propyl 3-[(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.

What is the SMILES notation for propyl 3-[(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?

The canonical SMILES for propyl 3-[(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC(C)C)c3)C2c2ccccc2)c1.

What is the InChIKey of propyl 3-[(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?

The InChIKey is DYBHRBBYDSLITO-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H31NO6/c1-4-16-37-31(36)23-13-8-14-24(17-23)32-27(21-10-6-5-7-11-21)26(29(34)30(32)35)28(33)22-12-9-15-25(18-22)38-19-20(2)3/h5-15,17-18,20,27,33H,4,16,19H2,1-3H3/b28-26+.

What are the key properties of propyl 3-[(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?

propyl 3-[(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate has a molecular weight of 513.59 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108678161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).