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

C32H35NO6 — CID 108721126

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

(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108721126) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108721126
• Molecular Formula: C32H35NO6
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.25
• IUPAC Name: (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC(C)C)c3)C2c2cccc(OC(C)C)c2)c1
• InChI: InChI=1S/C32H35NO6/c1-6-37-26-14-9-12-24(18-26)33-29(22-10-7-15-27(16-22)39-21(4)5)28(31(35)32(33)36)30(34)23-11-8-13-25(17-23)38-19-20(2)3/h7-18,20-21,29,34H,6,19H2,1-5H3/b30-28+
• InChIKey: GPOCAKZWONUQKN-SJCQXOIGSA-N
• XLogP: 6.53
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	6.53
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-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108721126) is (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC(C)C)c3)C2c2cccc(OC(C)C)c2)c1.

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

The InChIKey is GPOCAKZWONUQKN-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H35NO6/c1-6-37-26-14-9-12-24(18-26)33-29(22-10-7-15-27(16-22)39-21(4)5)28(31(35)32(33)36)30(34)23-11-8-13-25(17-23)38-19-20(2)3/h7-18,20-21,29,34H,6,19H2,1-5H3/b30-28+.

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

(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 529.63 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108721126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).