(4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione

C29H29NO4 — CID 108712859

About (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione

(4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108712859) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
• PubChem CID: 108712859
• Molecular Formula: C29H29NO4
• Molecular Weight: 455.55 g/mol
• Exact Mass: 455.21
• IUPAC Name: (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
• SMILES: Cc1cccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2ccccc2OC(C)(C)C)c1
• InChI: InChI=1S/C29H29NO4/c1-19-11-10-15-21(17-19)25-24(26(31)20-12-6-5-7-13-20)27(32)28(33)30(25)18-22-14-8-9-16-23(22)34-29(2,3)4/h5-17,25,31H,18H2,1-4H3/b26-24+
• InChIKey: FNUIDDMOBPGTHC-SHHOIMCASA-N
• XLogP: 5.79
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.55
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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(phenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione (CID 108712859) is (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2ccccc2OC(C)(C)C)c1.

What is the InChIKey of (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?

The InChIKey is FNUIDDMOBPGTHC-SHHOIMCASA-N. The full InChI is InChI=1S/C29H29NO4/c1-19-11-10-15-21(17-19)25-24(26(31)20-12-6-5-7-13-20)27(32)28(33)30(25)18-22-14-8-9-16-23(22)34-29(2,3)4/h5-17,25,31H,18H2,1-4H3/b26-24+.

What are the key properties of (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?

(4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 455.55 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108712859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).