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

C29H29NO6 — CID 108671427

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

(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108671427) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108671427
• Molecular Formula: C29H29NO6
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.20
• IUPAC Name: (4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)C2c2cccc(OC(C)C)c2)cc1
• InChI: InChI=1S/C29H29NO6/c1-17(2)36-23-8-6-7-19(16-23)26-25(27(31)20-9-14-24(35-5)18(3)15-20)28(32)29(33)30(26)21-10-12-22(34-4)13-11-21/h6-17,26,31H,1-5H3/b27-25+
• InChIKey: GBSSKRAWBXKCQU-IMVLJIQESA-N
• XLogP: 5.43
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	5.43
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 (4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108671427) is (4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)C2c2cccc(OC(C)C)c2)cc1.

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

The InChIKey is GBSSKRAWBXKCQU-IMVLJIQESA-N. The full InChI is InChI=1S/C29H29NO6/c1-17(2)36-23-8-6-7-19(16-23)26-25(27(31)20-9-14-24(35-5)18(3)15-20)28(32)29(33)30(26)21-10-12-22(34-4)13-11-21/h6-17,26,31H,1-5H3/b27-25+.

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

(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 487.55 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108671427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).