(4E)-5-[4-(diethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

C31H43N3O4 — CID 108691131

About (4E)-5-[4-(diethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-[4-(diethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108691131) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is (4E)-5-[4-(diethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-[4-(diethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108691131
• Molecular Formula: C31H43N3O4
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.33
• IUPAC Name: (4E)-5-[4-(diethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(\O)c3cc(C(C)C)c(OC)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1
• InChI: InChI=1S/C31H43N3O4/c1-9-33(10-2)23-14-12-22(13-15-23)28-27(30(36)31(37)34(28)17-11-16-32(6)7)29(35)25-19-24(20(3)4)26(38-8)18-21(25)5/h12-15,18-20,28,35H,9-11,16-17H2,1-8H3/b29-27+
• InChIKey: OZDFVMNQMGWJSE-ORIPQNMZSA-N
• XLogP: 5.35
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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)-5-[4-(diethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-[4-(diethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108691131) is (4E)-5-[4-(diethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-[4-(diethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3cc(C(C)C)c(OC)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1.

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

The InChIKey is OZDFVMNQMGWJSE-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-9-33(10-2)23-14-12-22(13-15-23)28-27(30(36)31(37)34(28)17-11-16-32(6)7)29(35)25-19-24(20(3)4)26(38-8)18-21(25)5/h12-15,18-20,28,35H,9-11,16-17H2,1-8H3/b29-27+.

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

(4E)-5-[4-(diethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 521.70 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-[4-(diethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108691131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).