(4Z)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C29H29NO7 — CID 108700494

About (4Z)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4Z)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108700494) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is (4Z)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 108700494
• Molecular Formula: C29H29NO7
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.19
• IUPAC Name: (4Z)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(OCC)c3)C2c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C29H29NO7/c1-5-36-21-11-7-9-19(15-21)27(31)25-26(18-13-14-23(34-3)24(16-18)35-4)30(29(33)28(25)32)20-10-8-12-22(17-20)37-6-2/h7-17,26,31H,5-6H2,1-4H3/b27-25-
• InChIKey: SXRUAFRMBDADDX-RFBIWTDZSA-N
• XLogP: 5.13
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108700494) is (4Z)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(OCC)c3)C2c2ccc(OC)c(OC)c2)c1.

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

The InChIKey is SXRUAFRMBDADDX-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H29NO7/c1-5-36-21-11-7-9-19(15-21)27(31)25-26(18-13-14-23(34-3)24(16-18)35-4)30(29(33)28(25)32)20-10-8-12-22(17-20)37-6-2/h7-17,26,31H,5-6H2,1-4H3/b27-25-.

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

(4Z)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 503.55 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108700494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).