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

C30H31NO6 — CID 108689265

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

(4E)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108689265) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4E)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108689265
• Molecular Formula: C30H31NO6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.22
• IUPAC Name: (4E)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(C)c3OC)C2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C30H31NO6/c1-6-37-23-11-7-20(8-12-23)17-31-26(21-9-13-22(35-4)14-10-21)25(28(33)30(31)34)27(32)24-16-18(2)15-19(3)29(24)36-5/h7-16,26,32H,6,17H2,1-5H3/b27-25+
• InChIKey: GTBACUIJIKEGTO-IMVLJIQESA-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)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108689265) is (4E)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(C)c3OC)C2c2ccc(OC)cc2)cc1.

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

The InChIKey is GTBACUIJIKEGTO-IMVLJIQESA-N. The full InChI is InChI=1S/C30H31NO6/c1-6-37-23-11-7-20(8-12-23)17-31-26(21-9-13-22(35-4)14-10-21)25(28(33)30(31)34)27(32)24-16-18(2)15-19(3)29(24)36-5/h7-16,26,32H,6,17H2,1-5H3/b27-25+.

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

(4E)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)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)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108689265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).