(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione

C32H35NO7 — CID 108703884

About (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108703884) has the molecular formula C32H35NO7 and a molecular weight of 545.63 g/mol. Its IUPAC name is (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108703884
• Molecular Formula: C32H35NO7
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.24
• IUPAC Name: (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)C2c2ccc(OC)c(OCC)c2)cc1
• InChI: InChI=1S/C32H35NO7/c1-5-7-8-19-40-25-14-9-21(10-15-25)30(34)28-29(22-11-18-26(38-4)27(20-22)39-6-2)33(32(36)31(28)35)23-12-16-24(37-3)17-13-23/h9-18,20,29,34H,5-8,19H2,1-4H3/b30-28-
• InChIKey: SIKCPLNQXHSBHR-HYOGKJQXSA-N
• XLogP: 6.30
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	6.30
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': 'Aliphatic_long_chain', '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-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108703884) is (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)C2c2ccc(OC)c(OCC)c2)cc1.

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

The InChIKey is SIKCPLNQXHSBHR-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H35NO7/c1-5-7-8-19-40-25-14-9-21(10-15-25)30(34)28-29(22-11-18-26(38-4)27(20-22)39-6-2)33(32(36)31(28)35)23-12-16-24(37-3)17-13-23/h9-18,20,29,34H,5-8,19H2,1-4H3/b30-28-.

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

(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 545.63 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108703884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).