(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C29H34Cl2N2O5 — CID 6249316

About (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6249316) has the molecular formula C29H34Cl2N2O5 and a molecular weight of 561.51 g/mol. Its IUPAC name is (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 6249316
• Molecular Formula: C29H34Cl2N2O5
• Molecular Weight: 561.51 g/mol
• Exact Mass: 560.18
• IUPAC Name: (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(Cl)c(Cl)c2)ccc1OCC(C)C
• InChI: InChI=1S/C29H34Cl2N2O5/c1-18(2)17-38-24-8-6-21(15-19(24)3)27(34)25-26(20-5-7-22(30)23(31)16-20)33(29(36)28(25)35)10-4-9-32-11-13-37-14-12-32/h5-8,15-16,18,26,34H,4,9-14,17H2,1-3H3/b27-25+
• InChIKey: XZVQOTLDCDQNHY-IMVLJIQESA-N
• XLogP: 5.48
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 6249316) is (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(Cl)c(Cl)c2)ccc1OCC(C)C.

What is the InChIKey of (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is XZVQOTLDCDQNHY-IMVLJIQESA-N. The full InChI is InChI=1S/C29H34Cl2N2O5/c1-18(2)17-38-24-8-6-21(15-19(24)3)27(34)25-26(20-5-7-22(30)23(31)16-20)33(29(36)28(25)35)10-4-9-32-11-13-37-14-12-32/h5-8,15-16,18,26,34H,4,9-14,17H2,1-3H3/b27-25+.

What are the key properties of (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 561.51 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6249316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).