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

C33H37NO5 — CID 108717337

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

(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108717337) has the molecular formula C33H37NO5 and a molecular weight of 527.66 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108717337
• Molecular Formula: C33H37NO5
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.27
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: COc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)cc2)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C33H37NO5/c1-21(2)20-39-26-17-13-23(14-18-26)30(35)28-29(22-11-15-25(16-12-22)33(3,4)5)34(32(37)31(28)36)19-24-9-7-8-10-27(24)38-6/h7-18,21,29,35H,19-20H2,1-6H3/b30-28-
• InChIKey: JREDJDNMSQLICT-HYOGKJQXSA-N
• XLogP: 6.65
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	6.65
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)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108717337) is (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is COc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)cc2)C1c1ccc(C(C)(C)C)cc1.

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

The InChIKey is JREDJDNMSQLICT-HYOGKJQXSA-N. The full InChI is InChI=1S/C33H37NO5/c1-21(2)20-39-26-17-13-23(14-18-26)30(35)28-29(22-11-15-25(16-12-22)33(3,4)5)34(32(37)31(28)36)19-24-9-7-8-10-27(24)38-6/h7-18,21,29,35H,19-20H2,1-6H3/b30-28-.

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

(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 527.66 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108717337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).