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

C32H33NO5 — CID 108717360

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

(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108717360) has the molecular formula C32H33NO5 and a molecular weight of 511.62 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108717360
• Molecular Formula: C32H33NO5
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.24
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: COc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CC(C)O3)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C32H33NO5/c1-19-16-23-17-21(12-15-26(23)38-19)29(34)27-28(20-10-13-24(14-11-20)32(2,3)4)33(31(36)30(27)35)18-22-8-6-7-9-25(22)37-5/h6-15,17,19,28,34H,16,18H2,1-5H3/b29-27-
• InChIKey: DXFQTFGRHRJLMR-OHYPFYFLSA-N
• XLogP: 5.94
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.94
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-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108717360) is (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is COc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CC(C)O3)C1c1ccc(C(C)(C)C)cc1.

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

The InChIKey is DXFQTFGRHRJLMR-OHYPFYFLSA-N. The full InChI is InChI=1S/C32H33NO5/c1-19-16-23-17-21(12-15-26(23)38-19)29(34)27-28(20-10-13-24(14-11-20)32(2,3)4)33(31(36)30(27)35)18-22-8-6-7-9-25(22)37-5/h6-15,17,19,28,34H,16,18H2,1-5H3/b29-27-.

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

(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 511.62 g/mol, XLogP of 5.94, 5 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-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108717360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).