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

C32H33NO4 — CID 108682980

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

(4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108682980) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is (4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108682980
• Molecular Formula: C32H33NO4
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.24
• IUPAC Name: (4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C32H33NO4/c1-6-20-7-9-21(10-8-20)28-27(29(34)22-11-16-26-23(18-22)17-19(2)37-26)30(35)31(36)33(28)25-14-12-24(13-15-25)32(3,4)5/h7-16,18-19,28,34H,6,17H2,1-5H3/b29-27-
• InChIKey: ZWGHNNPRQDBXRX-OHYPFYFLSA-N
• XLogP: 6.50
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 108682980) is (4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1.

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

The InChIKey is ZWGHNNPRQDBXRX-OHYPFYFLSA-N. The full InChI is InChI=1S/C32H33NO4/c1-6-20-7-9-21(10-8-20)28-27(29(34)22-11-16-26-23(18-22)17-19(2)37-26)30(35)31(36)33(28)25-14-12-24(13-15-25)32(3,4)5/h7-16,18-19,28,34H,6,17H2,1-5H3/b29-27-.

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

(4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 495.62 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108682980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).