(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

C34H32N2O4 — CID 108606318

About (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108606318) has the molecular formula C34H32N2O4 and a molecular weight of 532.64 g/mol. Its IUPAC name is (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108606318
• Molecular Formula: C34H32N2O4
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.24
• IUPAC Name: (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccccc2C)ccc1OCc1ccccc1
• InChI: InChI=1S/C34H32N2O4/c1-22-10-8-9-13-28(22)31-30(33(38)34(39)36(31)27-17-15-26(16-18-27)35(3)4)32(37)25-14-19-29(23(2)20-25)40-21-24-11-6-5-7-12-24/h5-20,31,37H,21H2,1-4H3/b32-30+
• InChIKey: VLNGBWPMWAUQPV-NHQGMKOOSA-N
• XLogP: 6.57
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108606318) is (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccccc2C)ccc1OCc1ccccc1.

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

The InChIKey is VLNGBWPMWAUQPV-NHQGMKOOSA-N. The full InChI is InChI=1S/C34H32N2O4/c1-22-10-8-9-13-28(22)31-30(33(38)34(39)36(31)27-17-15-26(16-18-27)35(3)4)32(37)25-14-19-29(23(2)20-25)40-21-24-11-6-5-7-12-24/h5-20,31,37H,21H2,1-4H3/b32-30+.

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

(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 532.64 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).