(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione

C33H38N2O5 — CID 108706635

About (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione

(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108706635) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108706635
• Molecular Formula: C33H38N2O5
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.28
• IUPAC Name: (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccccc1N1C(=O)C(=O)/C(=C(/O)c2cc(C(C)C)c(OC)cc2C)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C33H38N2O5/c1-8-17-40-27-12-10-9-11-26(27)35-30(22-13-15-23(16-14-22)34(5)6)29(32(37)33(35)38)31(36)25-19-24(20(2)3)28(39-7)18-21(25)4/h9-16,18-20,30,36H,8,17H2,1-7H3/b31-29+
• InChIKey: UEPTWMXZLNOJQG-OWWNRXNESA-N
• XLogP: 6.61
• 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	6.61
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-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione (CID 108706635) is (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccccc1N1C(=O)C(=O)/C(=C(/O)c2cc(C(C)C)c(OC)cc2C)C1c1ccc(N(C)C)cc1.

What is the InChIKey of (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is UEPTWMXZLNOJQG-OWWNRXNESA-N. The full InChI is InChI=1S/C33H38N2O5/c1-8-17-40-27-12-10-9-11-26(27)35-30(22-13-15-23(16-14-22)34(5)6)29(32(37)33(35)38)31(36)25-19-24(20(2)3)28(39-7)18-21(25)4/h9-16,18-20,30,36H,8,17H2,1-7H3/b31-29+.

What are the key properties of (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 542.68 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108706635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).