1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C34H40N2O6 — CID 3491283

About 1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3491283) has the molecular formula C34H40N2O6 and a molecular weight of 572.70 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 3491283
• Molecular Formula: C34H40N2O6
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.29
• IUPAC Name: 1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2ccc(OCc3ccccc3)c(OCC)c2)cc1
• InChI: InChI=1S/C34H40N2O6/c1-5-21-41-27-16-13-25(14-17-27)32(37)30-31(36(34(39)33(30)38)20-10-19-35(3)4)26-15-18-28(29(22-26)40-6-2)42-23-24-11-8-7-9-12-24/h7-9,11-18,22,31,37H,5-6,10,19-21,23H2,1-4H3
• InChIKey: PMRHACJDRSQVFA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	5.83
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 1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 3491283) is 1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2ccc(OCc3ccccc3)c(OCC)c2)cc1.

What is the InChIKey of 1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is PMRHACJDRSQVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O6/c1-5-21-41-27-16-13-25(14-17-27)32(37)30-31(36(34(39)33(30)38)20-10-19-35(3)4)26-15-18-28(29(22-26)40-6-2)42-23-24-11-8-7-9-12-24/h7-9,11-18,22,31,37H,5-6,10,19-21,23H2,1-4H3.

What are the key properties of 1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 572.70 g/mol, XLogP of 5.83, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3491283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).