(4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione

C30H31NO6 — CID 108693895

About (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione

(4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108693895) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108693895
• Molecular Formula: C30H31NO6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.22
• IUPAC Name: (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C2/C(=C(\O)c3cc(C)c(OC)cc3C)C(=O)C(=O)N2Cc2ccc(OC)cc2)c1
• InChI: InChI=1S/C30H31NO6/c1-6-37-23-9-7-8-21(16-23)27-26(28(32)24-14-19(3)25(36-5)15-18(24)2)29(33)30(34)31(27)17-20-10-12-22(35-4)13-11-20/h7-16,27,32H,6,17H2,1-5H3/b28-26+
• InChIKey: ILZGFXHBAMQNKG-BYCLXTJYSA-N
• XLogP: 5.34
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.34
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)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108693895) is (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(\O)c3cc(C)c(OC)cc3C)C(=O)C(=O)N2Cc2ccc(OC)cc2)c1.

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

The InChIKey is ILZGFXHBAMQNKG-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-6-37-23-9-7-8-21(16-23)27-26(28(32)24-14-19(3)25(36-5)15-18(24)2)29(33)30(34)31(27)17-20-10-12-22(35-4)13-11-20/h7-16,27,32H,6,17H2,1-5H3/b28-26+.

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

(4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 501.58 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108693895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).