(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione

C32H33NO5 — CID 108683057

About (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108683057) has the molecular formula C32H33NO5 and a molecular weight of 511.62 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108683057
• Molecular Formula: C32H33NO5
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.24
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3C)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C32H33NO5/c1-6-20-8-10-21(11-9-20)28-27(29(34)24-17-22(32(3,4)5)12-7-19(24)2)30(35)31(36)33(28)23-13-14-25-26(18-23)38-16-15-37-25/h7-14,17-18,28,34H,6,15-16H2,1-5H3/b29-27+
• InChIKey: NWAXZIADVIUWRC-ORIPQNMZSA-N
• XLogP: 6.25
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	6.25
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)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione (CID 108683057) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3C)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione?

The InChIKey is NWAXZIADVIUWRC-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H33NO5/c1-6-20-8-10-21(11-9-20)28-27(29(34)24-17-22(32(3,4)5)12-7-19(24)2)30(35)31(36)33(28)23-13-14-25-26(18-23)38-16-15-37-25/h7-14,17-18,28,34H,6,15-16H2,1-5H3/b29-27+.

What are the key properties of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 511.62 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108683057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).