(4E)-1-(3-chloro-2-methylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione

C28H24Cl3NO7 — CID 108701081

About (4E)-1-(3-chloro-2-methylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(3-chloro-2-methylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108701081) has the molecular formula C28H24Cl3NO7 and a molecular weight of 592.86 g/mol. Its IUPAC name is (4E)-1-(3-chloro-2-methylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-2-methylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108701081
• Molecular Formula: C28H24Cl3NO7
• Molecular Weight: 592.86 g/mol
• Exact Mass: 591.06
• IUPAC Name: (4E)-1-(3-chloro-2-methylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3OC)C(=O)C(=O)N2c2cccc(Cl)c2C)cc1OC
• InChI: InChI=1S/C28H24Cl3NO7/c1-13-16(29)7-6-8-18(13)32-23(14-9-10-19(36-2)20(11-14)37-3)21(25(34)28(32)35)24(33)15-12-17(30)27(39-5)22(31)26(15)38-4/h6-12,23,33H,1-5H3/b24-21+
• InChIKey: AJDPUTOWFREYRZ-DARPEHSRSA-N
• XLogP: 6.62
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.86
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-1-(3-chloro-2-methylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-2-methylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione (CID 108701081) is (4E)-1-(3-chloro-2-methylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3-chloro-2-methylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3OC)C(=O)C(=O)N2c2cccc(Cl)c2C)cc1OC.

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

The InChIKey is AJDPUTOWFREYRZ-DARPEHSRSA-N. The full InChI is InChI=1S/C28H24Cl3NO7/c1-13-16(29)7-6-8-18(13)32-23(14-9-10-19(36-2)20(11-14)37-3)21(25(34)28(32)35)24(33)15-12-17(30)27(39-5)22(31)26(15)38-4/h6-12,23,33H,1-5H3/b24-21+.

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

(4E)-1-(3-chloro-2-methylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 592.86 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-2-methylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108701081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).