(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione

C29H29NO8 — CID 108716617

About (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione

(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108716617) has the molecular formula C29H29NO8 and a molecular weight of 519.55 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108716617
• Molecular Formula: C29H29NO8
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.19
• IUPAC Name: (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(/O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2Cc2cccc(OC)c2)ccc1O
• InChI: InChI=1S/C29H29NO8/c1-5-38-23-14-18(9-11-21(23)31)26-25(27(32)19-10-12-22(36-3)24(15-19)37-4)28(33)29(34)30(26)16-17-7-6-8-20(13-17)35-2/h6-15,26,31-32H,5,16H2,1-4H3/b27-25-
• InChIKey: WJRAHPKQBNRADZ-RFBIWTDZSA-N
• XLogP: 4.44
• TPSA: 114.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108716617) is (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(/O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2Cc2cccc(OC)c2)ccc1O.

What is the InChIKey of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is WJRAHPKQBNRADZ-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H29NO8/c1-5-38-23-14-18(9-11-21(23)31)26-25(27(32)19-10-12-22(36-3)24(15-19)37-4)28(33)29(34)30(26)16-17-7-6-8-20(13-17)35-2/h6-15,26,31-32H,5,16H2,1-4H3/b27-25-.

What are the key properties of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 519.55 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108716617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).