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

C30H32N2O4 — CID 98348174

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

(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 98348174) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
• PubChem CID: 98348174
• Molecular Formula: C30H32N2O4
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.24
• IUPAC Name: (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3)cc2)c1
• InChI: InChI=1S/C30H32N2O4/c1-21-9-7-10-22(19-21)20-36-25-15-13-24(14-16-25)28(33)26-27(23-11-5-4-6-12-23)32(30(35)29(26)34)18-8-17-31(2)3/h4-7,9-16,19,27,33H,8,17-18,20H2,1-3H3/b28-26+/t27-/m0/s1
• InChIKey: VDLVGVXWSVXOTO-ONQGDUAMSA-N
• XLogP: 4.95
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	4.95
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 (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione (CID 98348174) is (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione is Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3)cc2)c1.

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

The InChIKey is VDLVGVXWSVXOTO-ONQGDUAMSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-21-9-7-10-22(19-21)20-36-25-15-13-24(14-16-25)28(33)26-27(23-11-5-4-6-12-23)32(30(35)29(26)34)18-8-17-31(2)3/h4-7,9-16,19,27,33H,8,17-18,20H2,1-3H3/b28-26+/t27-/m0/s1.

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

(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 484.60 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 98348174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).