(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C33H37NO6 — CID 108720640

About (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108720640) has the molecular formula C33H37NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108720640
• Molecular Formula: C33H37NO6
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.26
• IUPAC Name: (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OCC)cc3)C2c2ccc(OC(C)C)cc2)cc1
• InChI: InChI=1S/C33H37NO6/c1-5-7-8-21-39-27-15-11-24(12-16-27)31(35)29-30(23-9-17-28(18-10-23)40-22(3)4)34(33(37)32(29)36)25-13-19-26(20-14-25)38-6-2/h9-20,22,30,35H,5-8,21H2,1-4H3/b31-29+
• InChIKey: UYXVXIIVHGDMTD-OWWNRXNESA-N
• XLogP: 7.07
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	7.07
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': '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 (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108720640) is (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OCC)cc3)C2c2ccc(OC(C)C)cc2)cc1.

What is the InChIKey of (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is UYXVXIIVHGDMTD-OWWNRXNESA-N. The full InChI is InChI=1S/C33H37NO6/c1-5-7-8-21-39-27-15-11-24(12-16-27)31(35)29-30(23-9-17-28(18-10-23)40-22(3)4)34(33(37)32(29)36)25-13-19-26(20-14-25)38-6-2/h9-20,22,30,35H,5-8,21H2,1-4H3/b31-29+.

What are the key properties of (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 543.66 g/mol, XLogP of 7.07, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108720640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).