(4Z)-1-cyclopentyl-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C28H33NO5 — CID 108614066

About (4Z)-1-cyclopentyl-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-cyclopentyl-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108614066) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is (4Z)-1-cyclopentyl-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-cyclopentyl-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108614066
• Molecular Formula: C28H33NO5
• Molecular Weight: 463.57 g/mol
• Exact Mass: 463.24
• IUPAC Name: (4Z)-1-cyclopentyl-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(/O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2C2CCCC2)c1
• InChI: InChI=1S/C28H33NO5/c1-17(2)16-34-23-13-12-20(14-18(23)3)26(30)24-25(19-8-7-11-22(15-19)33-4)29(28(32)27(24)31)21-9-5-6-10-21/h7-8,11-15,17,21,25,30H,5-6,9-10,16H2,1-4H3/b26-24-
• InChIKey: YZJJCEBPGRHGGT-LCUIJRPUSA-N
• XLogP: 5.40
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.57
LogP ≤ 5	5.40
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 (4Z)-1-cyclopentyl-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-cyclopentyl-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108614066) is (4Z)-1-cyclopentyl-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-cyclopentyl-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-cyclopentyl-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(/O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2C2CCCC2)c1.

What is the InChIKey of (4Z)-1-cyclopentyl-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is YZJJCEBPGRHGGT-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H33NO5/c1-17(2)16-34-23-13-12-20(14-18(23)3)26(30)24-25(19-8-7-11-22(15-19)33-4)29(28(32)27(24)31)21-9-5-6-10-21/h7-8,11-15,17,21,25,30H,5-6,9-10,16H2,1-4H3/b26-24-.

What are the key properties of (4Z)-1-cyclopentyl-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-1-cyclopentyl-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 463.57 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-cyclopentyl-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108614066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).