(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(4-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

C31H31NO5 — CID 108676305

About (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(4-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(4-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108676305) has the molecular formula C31H31NO5 and a molecular weight of 497.59 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(4-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(4-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108676305
• Molecular Formula: C31H31NO5
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.22
• IUPAC Name: (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(4-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CC(C)O4)C2c2cccc(OCC(C)C)c2)cc1
• InChI: InChI=1S/C31H31NO5/c1-18(2)17-36-25-7-5-6-21(16-25)28-27(29(33)22-10-13-26-23(15-22)14-20(4)37-26)30(34)31(35)32(28)24-11-8-19(3)9-12-24/h5-13,15-16,18,20,28,33H,14,17H2,1-4H3/b29-27-
• InChIKey: MPLSCCMFONSFMM-OHYPFYFLSA-N
• XLogP: 5.98
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	5.98
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)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(4-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(4-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (CID 108676305) is (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(4-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(4-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CC(C)O4)C2c2cccc(OCC(C)C)c2)cc1.

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

The InChIKey is MPLSCCMFONSFMM-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H31NO5/c1-18(2)17-36-25-7-5-6-21(16-25)28-27(29(33)22-10-13-26-23(15-22)14-20(4)37-26)30(34)31(35)32(28)24-11-8-19(3)9-12-24/h5-13,15-16,18,20,28,33H,14,17H2,1-4H3/b29-27-.

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

(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(4-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 497.59 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(4-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108676305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).