5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

C32H35NO6 — CID 3470031

About 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 3470031) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 3470031
• Molecular Formula: C32H35NO6
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.25
• IUPAC Name: 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(OCC)c(OCC)c2)cc1
• InChI: InChI=1S/C32H35NO6/c1-4-20-39-25-15-12-23(13-16-25)30(34)28-29(24-14-17-26(37-5-2)27(21-24)38-6-3)33(32(36)31(28)35)19-18-22-10-8-7-9-11-22/h7-17,21,29,34H,4-6,18-20H2,1-3H3
• InChIKey: LXDWHVLQNYNTQT-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	5.94
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 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 3470031) is 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(OCC)c(OCC)c2)cc1.

What is the InChIKey of 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The InChIKey is LXDWHVLQNYNTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO6/c1-4-20-39-25-15-12-23(13-16-25)30(34)28-29(24-14-17-26(37-5-2)27(21-24)38-6-3)33(32(36)31(28)35)19-18-22-10-8-7-9-11-22/h7-17,21,29,34H,4-6,18-20H2,1-3H3.

What are the key properties of 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 529.63 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3470031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).