1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione

C32H36N2O4 — CID 4699076

About 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione

1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 4699076) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 4699076
• Molecular Formula: C32H36N2O4
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.27
• IUPAC Name: 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCc1ccc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1
• InChI: InChI=1S/C32H36N2O4/c1-5-23-11-13-24(14-12-23)29-28(31(36)32(37)34(29)20-8-19-33(3)4)30(35)25-15-17-27(18-16-25)38-21-26-10-7-6-9-22(26)2/h6-7,9-18,29,35H,5,8,19-21H2,1-4H3
• InChIKey: ZFVOYQGCOOPFNF-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-ethylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (CID 4699076) is 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is CCc1ccc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1.

What is the InChIKey of 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is ZFVOYQGCOOPFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-5-23-11-13-24(14-12-23)29-28(31(36)32(37)34(29)20-8-19-33(3)4)30(35)25-15-17-27(18-16-25)38-21-26-10-7-6-9-22(26)2/h6-7,9-18,29,35H,5,8,19-21H2,1-4H3.

What are the key properties of 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 512.65 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4699076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).