(4Z)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C30H32FN3O3 — CID 108709905

About (4Z)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4Z)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108709905) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 108709905
• Molecular Formula: C30H32FN3O3
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.24
• IUPAC Name: (4Z)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C30H32FN3O3/c1-6-33(7-2)23-11-8-20(9-12-23)27-26(28(35)21-10-17-25(31)19(3)18-21)29(36)30(37)34(27)24-15-13-22(14-16-24)32(4)5/h8-18,27,35H,6-7H2,1-5H3/b28-26-
• InChIKey: PPZVXYIMOSYHGS-SGEDCAFJSA-N
• XLogP: 5.67
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108709905) is (4Z)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of (4Z)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The InChIKey is PPZVXYIMOSYHGS-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H32FN3O3/c1-6-33(7-2)23-11-8-20(9-12-23)27-26(28(35)21-10-17-25(31)19(3)18-21)29(36)30(37)34(27)24-15-13-22(14-16-24)32(4)5/h8-18,27,35H,6-7H2,1-5H3/b28-26-.

What are the key properties of (4Z)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

(4Z)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 501.60 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108709905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).