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

C31H35N3O5 — CID 108705599

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

(4Z)-1-[4-(diethylamino)phenyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (PubChem CID 108705599) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is (4Z)-1-[4-(diethylamino)phenyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[4-(diethylamino)phenyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108705599
• Molecular Formula: C31H35N3O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.26
• IUPAC Name: (4Z)-1-[4-(diethylamino)phenyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(OC)c3)C2c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C31H35N3O5/c1-7-33(8-2)23-14-16-24(17-15-23)34-28(20-9-12-22(13-10-20)32(3)4)27(30(36)31(34)37)29(35)21-11-18-25(38-5)26(19-21)39-6/h9-19,28,35H,7-8H2,1-6H3/b29-27-
• InChIKey: NCIJRDMTOPHXQC-OHYPFYFLSA-N
• XLogP: 5.24
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-1-[4-(diethylamino)phenyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[4-(diethylamino)phenyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (CID 108705599) is (4Z)-1-[4-(diethylamino)phenyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[4-(diethylamino)phenyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is CCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(OC)c3)C2c2ccc(N(C)C)cc2)cc1.

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

The InChIKey is NCIJRDMTOPHXQC-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-7-33(8-2)23-14-16-24(17-15-23)34-28(20-9-12-22(13-10-20)32(3)4)27(30(36)31(34)37)29(35)21-11-18-25(38-5)26(19-21)39-6/h9-19,28,35H,7-8H2,1-6H3/b29-27-.

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

(4Z)-1-[4-(diethylamino)phenyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione has a molecular weight of 529.64 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[4-(diethylamino)phenyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108705599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).