(4E)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione

C34H41N3O4 — CID 108709912

About (4E)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108709912) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is (4E)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108709912
• Molecular Formula: C34H41N3O4
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.31
• IUPAC Name: (4E)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccc(N(CC)CC)cc2)cc1
• InChI: InChI=1S/C34H41N3O4/c1-6-9-10-23-41-29-21-13-25(14-22-29)32(38)30-31(24-11-15-27(16-12-24)36(7-2)8-3)37(34(40)33(30)39)28-19-17-26(18-20-28)35(4)5/h11-22,31,38H,6-10,23H2,1-5H3/b32-30+
• InChIKey: XQBIIKAPFIPVPT-NHQGMKOOSA-N
• XLogP: 6.79
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108709912) is (4E)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccc(N(CC)CC)cc2)cc1.

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

The InChIKey is XQBIIKAPFIPVPT-NHQGMKOOSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-6-9-10-23-41-29-21-13-25(14-22-29)32(38)30-31(24-11-15-27(16-12-24)36(7-2)8-3)37(34(40)33(30)39)28-19-17-26(18-20-28)35(4)5/h11-22,31,38H,6-10,23H2,1-5H3/b32-30+.

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

(4E)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 555.72 g/mol, XLogP of 6.79, 12 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-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108709912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).