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

C31H33NO6 — CID 108704610

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

(4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108704610) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108704610
• Molecular Formula: C31H33NO6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.23
• IUPAC Name: (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3cc(C)c(OC)cc3C)C(=O)C(=O)N2c2ccc(C)cc2C)ccc1OC
• InChI: InChI=1S/C31H33NO6/c1-8-38-26-16-21(10-12-24(26)36-6)28-27(29(33)22-14-20(5)25(37-7)15-18(22)3)30(34)31(35)32(28)23-11-9-17(2)13-19(23)4/h9-16,28,33H,8H2,1-7H3/b29-27+
• InChIKey: CXAZDHQBBXZUGL-ORIPQNMZSA-N
• XLogP: 5.96
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.96
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-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108704610) is (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(C)c(OC)cc3C)C(=O)C(=O)N2c2ccc(C)cc2C)ccc1OC.

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

The InChIKey is CXAZDHQBBXZUGL-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H33NO6/c1-8-38-26-16-21(10-12-24(26)36-6)28-27(29(33)22-14-20(5)25(37-7)15-18(22)3)30(34)31(35)32(28)23-11-9-17(2)13-19(23)4/h9-16,28,33H,8H2,1-7H3/b29-27+.

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

(4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 515.61 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108704610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).