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

C29H29NO5 — CID 108579635

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

(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108579635) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108579635
• Molecular Formula: C29H29NO5
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.20
• IUPAC Name: (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1C1/C(=C(\O)c2cccc(OCC(C)C)c2)C(=O)C(=O)N1c1ccccc1C
• InChI: InChI=1S/C29H29NO5/c1-18(2)17-35-21-12-9-11-20(16-21)27(31)25-26(22-13-6-8-15-24(22)34-4)30(29(33)28(25)32)23-14-7-5-10-19(23)3/h5-16,18,26,31H,17H2,1-4H3/b27-25+
• InChIKey: LMFFQPXCWBOROI-IMVLJIQESA-N
• XLogP: 5.66
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	5.66
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-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108579635) is (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(\O)c2cccc(OCC(C)C)c2)C(=O)C(=O)N1c1ccccc1C.

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

The InChIKey is LMFFQPXCWBOROI-IMVLJIQESA-N. The full InChI is InChI=1S/C29H29NO5/c1-18(2)17-35-21-12-9-11-20(16-21)27(31)25-26(22-13-6-8-15-24(22)34-4)30(29(33)28(25)32)23-14-7-5-10-19(23)3/h5-16,18,26,31H,17H2,1-4H3/b27-25+.

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

(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 471.55 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108579635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).