(4E)-1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione

C29H28N2O6 — CID 108668574

About (4E)-1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108668574) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108668574
• Molecular Formula: C29H28N2O6
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.19
• IUPAC Name: (4E)-1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2ccc(N(C)C)cc2)cc1C
• InChI: InChI=1S/C29H28N2O6/c1-16-13-23(35-5)17(2)12-21(16)27(32)25-26(18-6-8-19(9-7-18)30(3)4)31(29(34)28(25)33)20-10-11-22-24(14-20)37-15-36-22/h6-14,26,32H,15H2,1-5H3/b27-25+
• InChIKey: GLPOVZCEESRZJO-IMVLJIQESA-N
• XLogP: 4.73
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108668574) is (4E)-1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2ccc(N(C)C)cc2)cc1C.

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

The InChIKey is GLPOVZCEESRZJO-IMVLJIQESA-N. The full InChI is InChI=1S/C29H28N2O6/c1-16-13-23(35-5)17(2)12-21(16)27(32)25-26(18-6-8-19(9-7-18)30(3)4)31(29(34)28(25)33)20-10-11-22-24(14-20)37-15-36-22/h6-14,26,32H,15H2,1-5H3/b27-25+.

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

(4E)-1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 500.55 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108668574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).