(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione

C27H33NO4 — CID 108620197

About (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione (PubChem CID 108620197) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione
• PubChem CID: 108620197
• Molecular Formula: C27H33NO4
• Molecular Weight: 435.56 g/mol
• Exact Mass: 435.24
• IUPAC Name: (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione
• SMILES: CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)cc2)C1c1cccc(C)c1
• InChI: InChI=1S/C27H33NO4/c1-5-6-7-15-28-24(21-10-8-9-19(4)16-21)23(26(30)27(28)31)25(29)20-11-13-22(14-12-20)32-17-18(2)3/h8-14,16,18,24,29H,5-7,15,17H2,1-4H3/b25-23-
• InChIKey: SGEFCLLWBFQQCU-BZZOAKBMSA-N
• XLogP: 5.64
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione (CID 108620197) is (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)cc2)C1c1cccc(C)c1.

What is the InChIKey of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione?

The InChIKey is SGEFCLLWBFQQCU-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H33NO4/c1-5-6-7-15-28-24(21-10-8-9-19(4)16-21)23(26(30)27(28)31)25(29)20-11-13-22(14-12-20)32-17-18(2)3/h8-14,16,18,24,29H,5-7,15,17H2,1-4H3/b25-23-.

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

(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione has a molecular weight of 435.56 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108620197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).