(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione

C32H35NO5 — CID 108719307

About (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108719307) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108719307
• Molecular Formula: C32H35NO5
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.25
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: COc1cccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(C)c3OC)C2c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C32H35NO5/c1-19-15-20(2)30(38-7)25(16-19)28(34)26-27(22-11-13-23(14-12-22)32(3,4)5)33(31(36)29(26)35)18-21-9-8-10-24(17-21)37-6/h8-17,27,34H,18H2,1-7H3/b28-26+
• InChIKey: YHYQWRYNNBISGE-BYCLXTJYSA-N
• XLogP: 6.24
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	6.24
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)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108719307) is (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione is COc1cccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(C)c3OC)C2c2ccc(C(C)(C)C)cc2)c1.

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

The InChIKey is YHYQWRYNNBISGE-BYCLXTJYSA-N. The full InChI is InChI=1S/C32H35NO5/c1-19-15-20(2)30(38-7)25(16-19)28(34)26-27(22-11-13-23(14-12-22)32(3,4)5)33(31(36)29(26)35)18-21-9-8-10-24(17-21)37-6/h8-17,27,34H,18H2,1-7H3/b28-26+.

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

(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 513.63 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).