(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)pyrrolidine-2,3-dione

C31H32Cl2N2O5 — CID 108710636

About (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108710636) has the molecular formula C31H32Cl2N2O5 and a molecular weight of 583.51 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108710636
• Molecular Formula: C31H32Cl2N2O5
• Molecular Weight: 583.51 g/mol
• Exact Mass: 582.17
• IUPAC Name: (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3OC)C(=O)C(=O)N2c2cccc(C)c2C)cc1
• InChI: InChI=1S/C31H32Cl2N2O5/c1-7-34(8-2)20-14-12-19(13-15-20)26-24(27(36)21-16-22(32)30(40-6)25(33)29(21)39-5)28(37)31(38)35(26)23-11-9-10-17(3)18(23)4/h9-16,26,36H,7-8H2,1-6H3/b27-24+
• InChIKey: UQFXBPPRYXKPAZ-SOYKGTTHSA-N
• XLogP: 7.10
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.51
LogP ≤ 5	7.10
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)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)pyrrolidine-2,3-dione (CID 108710636) is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3OC)C(=O)C(=O)N2c2cccc(C)c2C)cc1.

What is the InChIKey of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)pyrrolidine-2,3-dione?

The InChIKey is UQFXBPPRYXKPAZ-SOYKGTTHSA-N. The full InChI is InChI=1S/C31H32Cl2N2O5/c1-7-34(8-2)20-14-12-19(13-15-20)26-24(27(36)21-16-22(32)30(40-6)25(33)29(21)39-5)28(37)31(38)35(26)23-11-9-10-17(3)18(23)4/h9-16,26,36H,7-8H2,1-6H3/b27-24+.

What are the key properties of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 583.51 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108710636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).