(4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione

C27H33ClN2O5 — CID 108585719

About (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (PubChem CID 108585719) has the molecular formula C27H33ClN2O5 and a molecular weight of 501.02 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
• PubChem CID: 108585719
• Molecular Formula: C27H33ClN2O5
• Molecular Weight: 501.02 g/mol
• Exact Mass: 500.21
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
• SMILES: COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccc(C(C)(C)C)cc2)cc1Cl
• InChI: InChI=1S/C27H33ClN2O5/c1-27(2,3)17-10-8-16(9-11-17)23-22(25(32)26(33)30(23)13-12-29(4)5)24(31)18-14-19(28)21(35-7)15-20(18)34-6/h8-11,14-15,23,31H,12-13H2,1-7H3/b24-22+
• InChIKey: LSBBLOROMZGNQV-ZNTNEXAZSA-N
• XLogP: 4.64
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.02
LogP ≤ 5	4.64
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-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (CID 108585719) is (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccc(C(C)(C)C)cc2)cc1Cl.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?

The InChIKey is LSBBLOROMZGNQV-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H33ClN2O5/c1-27(2,3)17-10-8-16(9-11-17)23-22(25(32)26(33)30(23)13-12-29(4)5)24(31)18-14-19(28)21(35-7)15-20(18)34-6/h8-11,14-15,23,31H,12-13H2,1-7H3/b24-22+.

What are the key properties of (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?

(4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione has a molecular weight of 501.02 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108585719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).