(4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C32H36N2O6 — CID 6120897

About (4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6120897) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is (4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6120897
• Molecular Formula: C32H36N2O6
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.26
• IUPAC Name: (4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2ccc(OCc3ccccc3)c(OC)c2)c1
• InChI: InChI=1S/C32H36N2O6/c1-5-39-25-14-9-13-24(19-25)30(35)28-29(34(32(37)31(28)36)18-10-17-33(2)3)23-15-16-26(27(20-23)38-4)40-21-22-11-7-6-8-12-22/h6-9,11-16,19-20,29,35H,5,10,17-18,21H2,1-4H3/b30-28+
• InChIKey: UEUGNVWQHFXWOV-SJCQXOIGSA-N
• XLogP: 5.05
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	5.05
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)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 6120897) is (4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2ccc(OCc3ccccc3)c(OC)c2)c1.

What is the InChIKey of (4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is UEUGNVWQHFXWOV-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-5-39-25-14-9-13-24(19-25)30(35)28-29(34(32(37)31(28)36)18-10-17-33(2)3)23-15-16-26(27(20-23)38-4)40-21-22-11-7-6-8-12-22/h6-9,11-16,19-20,29,35H,5,10,17-18,21H2,1-4H3/b30-28+.

What are the key properties of (4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 544.65 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6120897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).