(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C32H34N2O7 — CID 6121548

About (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 6121548) has the molecular formula C32H34N2O7 and a molecular weight of 558.63 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 6121548
• Molecular Formula: C32H34N2O7
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.24
• IUPAC Name: (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OCc3ccccc3)c(OC)c2)c1
• InChI: InChI=1S/C32H34N2O7/c1-38-25-10-6-9-24(19-25)30(35)28-29(34(32(37)31(28)36)14-13-33-15-17-40-18-16-33)23-11-12-26(27(20-23)39-2)41-21-22-7-4-3-5-8-22/h3-12,19-20,29,35H,13-18,21H2,1-2H3/b30-28+
• InChIKey: VDLGPYHFILUKEI-SJCQXOIGSA-N
• XLogP: 4.04
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 6121548) is (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OCc3ccccc3)c(OC)c2)c1.

What is the InChIKey of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is VDLGPYHFILUKEI-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H34N2O7/c1-38-25-10-6-9-24(19-25)30(35)28-29(34(32(37)31(28)36)14-13-33-15-17-40-18-16-33)23-11-12-26(27(20-23)39-2)41-21-22-7-4-3-5-8-22/h3-12,19-20,29,35H,13-18,21H2,1-2H3/b30-28+.

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

(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 558.63 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6121548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).