(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C33H38N2O5 — CID 108706597

About (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108706597) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108706597
• Molecular Formula: C33H38N2O5
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.28
• IUPAC Name: (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(C)C)cc3)C2c2ccc(N(C)C)cc2)ccc1OCC(C)C
• InChI: InChI=1S/C33H38N2O5/c1-20(2)19-39-28-17-10-24(18-22(28)5)31(36)29-30(23-8-11-25(12-9-23)34(6)7)35(33(38)32(29)37)26-13-15-27(16-14-26)40-21(3)4/h8-18,20-21,30,36H,19H2,1-7H3/b31-29-
• InChIKey: CLPVIOZEQKUXDY-YCNYHXFESA-N
• XLogP: 6.51
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	6.51
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 (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108706597) is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(C)C)cc3)C2c2ccc(N(C)C)cc2)ccc1OCC(C)C.

What is the InChIKey of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is CLPVIOZEQKUXDY-YCNYHXFESA-N. The full InChI is InChI=1S/C33H38N2O5/c1-20(2)19-39-28-17-10-24(18-22(28)5)31(36)29-30(23-8-11-25(12-9-23)34(6)7)35(33(38)32(29)37)26-13-15-27(16-14-26)40-21(3)4/h8-18,20-21,30,36H,19H2,1-7H3/b31-29-.

What are the key properties of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 542.68 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108706597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).