(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-methylphenyl)pyrrolidine-2,3-dione

C27H25ClN2O4 — CID 108581122

About (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108581122) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108581122
• Molecular Formula: C27H25ClN2O4
• Molecular Weight: 476.96 g/mol
• Exact Mass: 476.15
• IUPAC Name: (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccc2C)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C27H25ClN2O4/c1-16-7-5-6-8-21(16)30-24(17-9-12-19(13-10-17)29(2)3)23(26(32)27(30)33)25(31)20-15-18(28)11-14-22(20)34-4/h5-15,24,31H,1-4H3/b25-23+
• InChIKey: JABLKDPTQPVBCL-WJTDDFOZSA-N
• XLogP: 5.35
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.96
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108581122) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccc2C)C1c1ccc(N(C)C)cc1.

What is the InChIKey of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is JABLKDPTQPVBCL-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H25ClN2O4/c1-16-7-5-6-8-21(16)30-24(17-9-12-19(13-10-17)29(2)3)23(26(32)27(30)33)25(31)20-15-18(28)11-14-22(20)34-4/h5-15,24,31H,1-4H3/b25-23+.

What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-methylphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 476.96 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108581122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).