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

C28H27NO5 — CID 108584645

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

(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108584645) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108584645
• Molecular Formula: C28H27NO5
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.19
• IUPAC Name: (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(C2/C(=C(\O)c3cccc(OC(C)C)c3)C(=O)C(=O)N2c2cc(C)ccc2O)c1
• InChI: InChI=1S/C28H27NO5/c1-16(2)34-21-10-6-9-20(15-21)26(31)24-25(19-8-5-7-17(3)13-19)29(28(33)27(24)32)22-14-18(4)11-12-23(22)30/h5-16,25,30-31H,1-4H3/b26-24+
• InChIKey: KJOLAGPLSQNFIZ-SHHOIMCASA-N
• XLogP: 5.42
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
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)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108584645) is (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(\O)c3cccc(OC(C)C)c3)C(=O)C(=O)N2c2cc(C)ccc2O)c1.

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

The InChIKey is KJOLAGPLSQNFIZ-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27NO5/c1-16(2)34-21-10-6-9-20(15-21)26(31)24-25(19-8-5-7-17(3)13-19)29(28(33)27(24)32)22-14-18(4)11-12-23(22)30/h5-16,25,30-31H,1-4H3/b26-24+.

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

(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 457.53 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108584645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).