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

C30H31NO5 — CID 108596248

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

(4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108596248) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108596248
• Molecular Formula: C30H31NO5
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.22
• IUPAC Name: (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2c2ccc(C)cc2)c1
• InChI: InChI=1S/C30H31NO5/c1-6-35-24-9-7-8-21(17-24)27-26(28(32)22-12-15-25(20(5)16-22)36-18(2)3)29(33)30(34)31(27)23-13-10-19(4)11-14-23/h7-18,27,32H,6H2,1-5H3/b28-26+
• InChIKey: AVDKWCZYDJLVDQ-BYCLXTJYSA-N
• XLogP: 6.12
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	6.12
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)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione (CID 108596248) is (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2c2ccc(C)cc2)c1.

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

The InChIKey is AVDKWCZYDJLVDQ-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-6-35-24-9-7-8-21(17-24)27-26(28(32)22-12-15-25(20(5)16-22)36-18(2)3)29(33)30(34)31(27)23-13-10-19(4)11-14-23/h7-18,27,32H,6H2,1-5H3/b28-26+.

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

(4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 485.58 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108596248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).