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

C34H39NO5 — CID 108718692

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

(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108718692) has the molecular formula C34H39NO5 and a molecular weight of 541.69 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108718692
• Molecular Formula: C34H39NO5
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.28
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2cccc(OCC(C)C)c2)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C34H39NO5/c1-7-19-39-28-14-9-8-13-27(28)35-30(23-15-17-25(18-16-23)34(4,5)6)29(32(37)33(35)38)31(36)24-11-10-12-26(20-24)40-21-22(2)3/h8-18,20,22,30,36H,7,19,21H2,1-6H3/b31-29-
• InChIKey: LCWULWOBBNGGFN-YCNYHXFESA-N
• XLogP: 7.43
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	7.43
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-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione (CID 108718692) is (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2cccc(OCC(C)C)c2)C1c1ccc(C(C)(C)C)cc1.

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

The InChIKey is LCWULWOBBNGGFN-YCNYHXFESA-N. The full InChI is InChI=1S/C34H39NO5/c1-7-19-39-28-14-9-8-13-27(28)35-30(23-15-17-25(18-16-23)34(4,5)6)29(32(37)33(35)38)31(36)24-11-10-12-26(20-24)40-21-22(2)3/h8-18,20,22,30,36H,7,19,21H2,1-6H3/b31-29-.

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

(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 541.69 g/mol, XLogP of 7.43, 9 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-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108718692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).