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

C31H31NO4 — CID 108682979

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

(4Z)-1-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108682979) has the molecular formula C31H31NO4 and a molecular weight of 481.59 g/mol. Its IUPAC name is (4Z)-1-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108682979
• Molecular Formula: C31H31NO4
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.23
• IUPAC Name: (4Z)-1-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCO4)C(=O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C31H31NO4/c1-5-19-6-8-20(9-7-19)27-26(28(33)22-10-15-25-21(18-22)16-17-36-25)29(34)30(35)32(27)24-13-11-23(12-14-24)31(2,3)4/h6-15,18,27,33H,5,16-17H2,1-4H3/b28-26-
• InChIKey: CPUOPILVPSOSBN-SGEDCAFJSA-N
• XLogP: 6.11
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	6.11
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)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione (CID 108682979) is (4Z)-1-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCO4)C(=O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1.

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

The InChIKey is CPUOPILVPSOSBN-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H31NO4/c1-5-19-6-8-20(9-7-19)27-26(28(33)22-10-15-25-21(18-22)16-17-36-25)29(34)30(35)32(27)24-13-11-23(12-14-24)31(2,3)4/h6-15,18,27,33H,5,16-17H2,1-4H3/b28-26-.

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

(4Z)-1-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 481.59 g/mol, XLogP of 6.11, 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)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108682979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).