(4E)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C30H31NO6 — CID 18811696

About (4E)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4E)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 18811696) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4E)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 18811696
• Molecular Formula: C30H31NO6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.22
• IUPAC Name: (4E)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccccc1C1/C(=C(\O)c2ccc(OCc3ccccc3)cc2)C(=O)C(=O)N1CCCOC
• InChI: InChI=1S/C30H31NO6/c1-3-36-25-13-8-7-12-24(25)27-26(29(33)30(34)31(27)18-9-19-35-2)28(32)22-14-16-23(17-15-22)37-20-21-10-5-4-6-11-21/h4-8,10-17,27,32H,3,9,18-20H2,1-2H3/b28-26+
• InChIKey: VYLBUSXADHABGW-BYCLXTJYSA-N
• XLogP: 5.12
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.12
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)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 18811696) is (4E)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCOc1ccccc1C1/C(=C(\O)c2ccc(OCc3ccccc3)cc2)C(=O)C(=O)N1CCCOC.

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

The InChIKey is VYLBUSXADHABGW-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-3-36-25-13-8-7-12-24(25)27-26(29(33)30(34)31(27)18-9-19-35-2)28(32)22-14-16-23(17-15-22)37-20-21-10-5-4-6-11-21/h4-8,10-17,27,32H,3,9,18-20H2,1-2H3/b28-26+.

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

(4E)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 501.58 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18811696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).