(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

C31H33NO5 — CID 108671935

About (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108671935) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108671935
• Molecular Formula: C31H33NO5
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.24
• IUPAC Name: (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)C2c2ccc(OCC(C)C)cc2)cc1
• InChI: InChI=1S/C31H33NO5/c1-19(2)18-36-25-14-8-22(9-15-25)28-27(29(33)23-10-16-26(17-11-23)37-20(3)4)30(34)31(35)32(28)24-12-6-21(5)7-13-24/h6-17,19-20,28,33H,18H2,1-5H3/b29-27+
• InChIKey: RKWLIOMYKLLXGS-ORIPQNMZSA-N
• XLogP: 6.44
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	6.44
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 (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (CID 108671935) is (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)C2c2ccc(OCC(C)C)cc2)cc1.

What is the InChIKey of (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is RKWLIOMYKLLXGS-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H33NO5/c1-19(2)18-36-25-14-8-22(9-15-25)28-27(29(33)23-10-16-26(17-11-23)37-20(3)4)30(34)31(35)32(28)24-12-6-21(5)7-13-24/h6-17,19-20,28,33H,18H2,1-5H3/b29-27+.

What are the key properties of (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 499.61 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108671935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).