(4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C29H30N2O5S — CID 18811847

About (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 18811847) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 18811847
• Molecular Formula: C29H30N2O5S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.19
• IUPAC Name: (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(CCCN2CCOCC2)C(c2cccs2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C29H30N2O5S/c32-27(22-9-11-23(12-10-22)36-20-21-6-2-1-3-7-21)25-26(24-8-4-19-37-24)31(29(34)28(25)33)14-5-13-30-15-17-35-18-16-30/h1-4,6-12,19,26,32H,5,13-18,20H2/b27-25+
• InChIKey: VDDJDAFGTMUNIQ-IMVLJIQESA-N
• XLogP: 4.47
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	4.47
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 18811847) is (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(CCCN2CCOCC2)C(c2cccs2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is VDDJDAFGTMUNIQ-IMVLJIQESA-N. The full InChI is InChI=1S/C29H30N2O5S/c32-27(22-9-11-23(12-10-22)36-20-21-6-2-1-3-7-21)25-26(24-8-4-19-37-24)31(29(34)28(25)33)14-5-13-30-15-17-35-18-16-30/h1-4,6-12,19,26,32H,5,13-18,20H2/b27-25+.

What are the key properties of (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 518.64 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 18811847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).