(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

C27H25Cl2N3O5 — CID 108581436

About (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108581436) has the molecular formula C27H25Cl2N3O5 and a molecular weight of 542.42 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108581436
• Molecular Formula: C27H25Cl2N3O5
• Molecular Weight: 542.42 g/mol
• Exact Mass: 541.12
• IUPAC Name: (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccc(N(C)C)cc2)c(OC)c1Cl
• InChI: InChI=1S/C27H25Cl2N3O5/c1-31(2)17-10-8-15(9-11-17)22-20(24(34)27(35)32(22)14-16-7-5-6-12-30-16)23(33)18-13-19(28)26(37-4)21(29)25(18)36-3/h5-13,22,33H,14H2,1-4H3/b23-20+
• InChIKey: ZXHYYSDGEQTIMQ-BSYVCWPDSA-N
• XLogP: 5.09
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.42
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', '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)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108581436) is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccc(N(C)C)cc2)c(OC)c1Cl.

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

The InChIKey is ZXHYYSDGEQTIMQ-BSYVCWPDSA-N. The full InChI is InChI=1S/C27H25Cl2N3O5/c1-31(2)17-10-8-15(9-11-17)22-20(24(34)27(35)32(22)14-16-7-5-6-12-30-16)23(33)18-13-19(28)26(37-4)21(29)25(18)36-3/h5-13,22,33H,14H2,1-4H3/b23-20+.

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

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 542.42 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108581436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).