(4E)-1-cyclohexyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C25H25Cl2NO5 — CID 108612455

About (4E)-1-cyclohexyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-cyclohexyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108612455) has the molecular formula C25H25Cl2NO5 and a molecular weight of 490.38 g/mol. Its IUPAC name is (4E)-1-cyclohexyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-cyclohexyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108612455
• Molecular Formula: C25H25Cl2NO5
• Molecular Weight: 490.38 g/mol
• Exact Mass: 489.11
• IUPAC Name: (4E)-1-cyclohexyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3cc(Cl)cc(Cl)c3OC)C(=O)C(=O)N2C2CCCCC2)cc1
• InChI: InChI=1S/C25H25Cl2NO5/c1-32-17-10-8-14(9-11-17)21-20(22(29)18-12-15(26)13-19(27)24(18)33-2)23(30)25(31)28(21)16-6-4-3-5-7-16/h8-13,16,21,29H,3-7H2,1-2H3/b22-20+
• InChIKey: BJDHXICVBSJUCI-LSDHQDQOSA-N
• XLogP: 5.76
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.38
LogP ≤ 5	5.76
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)-1-cyclohexyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-cyclohexyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108612455) is (4E)-1-cyclohexyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-cyclohexyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3cc(Cl)cc(Cl)c3OC)C(=O)C(=O)N2C2CCCCC2)cc1.

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

The InChIKey is BJDHXICVBSJUCI-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H25Cl2NO5/c1-32-17-10-8-14(9-11-17)21-20(22(29)18-12-15(26)13-19(27)24(18)33-2)23(30)25(31)28(21)16-6-4-3-5-7-16/h8-13,16,21,29H,3-7H2,1-2H3/b22-20+.

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

(4E)-1-cyclohexyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 490.38 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-cyclohexyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108612455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).