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

C31H34N2O4 — CID 4698696

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

1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 4698696) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4698696
• Molecular Formula: C31H34N2O4
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.25
• IUPAC Name: 1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1
• InChI: InChI=1S/C31H34N2O4/c1-21-10-12-23(13-11-21)28-27(30(35)31(36)33(28)19-7-18-32(3)4)29(34)24-14-16-26(17-15-24)37-20-25-9-6-5-8-22(25)2/h5-6,8-17,28,34H,7,18-20H2,1-4H3
• InChIKey: LIBINWIYHAMXBQ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	5.26
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]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 4698696) is 1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1.

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

The InChIKey is LIBINWIYHAMXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-21-10-12-23(13-11-21)28-27(30(35)31(36)33(28)19-7-18-32(3)4)29(34)24-14-16-26(17-15-24)37-20-25-9-6-5-8-22(25)2/h5-6,8-17,28,34H,7,18-20H2,1-4H3.

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

1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 498.62 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4698696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).