4-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

C29H24N2O6 — CID 108670652

About 4-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108670652) has the molecular formula C29H24N2O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is 4-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
• PubChem CID: 108670652
• Molecular Formula: C29H24N2O6
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.16
• IUPAC Name: 4-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2ccc(C#N)cc2)ccc1O
• InChI: InChI=1S/C29H24N2O6/c1-3-36-24-14-18(6-10-22(24)32)26-25(27(33)19-7-11-23-20(13-19)12-16(2)37-23)28(34)29(35)31(26)21-8-4-17(15-30)5-9-21/h4-11,13-14,16,26,32-33H,3,12H2,1-2H3/b27-25+
• InChIKey: PJLPWDZODUEXEF-IMVLJIQESA-N
• XLogP: 4.61
• TPSA: 120.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The IUPAC name of 4-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108670652) is 4-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.

What is the SMILES notation for 4-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The canonical SMILES for 4-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2ccc(C#N)cc2)ccc1O.

What is the InChIKey of 4-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The InChIKey is PJLPWDZODUEXEF-IMVLJIQESA-N. The full InChI is InChI=1S/C29H24N2O6/c1-3-36-24-14-18(6-10-22(24)32)26-25(27(33)19-7-11-23-20(13-19)12-16(2)37-23)28(34)29(35)31(26)21-8-4-17(15-30)5-9-21/h4-11,13-14,16,26,32-33H,3,12H2,1-2H3/b27-25+.

What are the key properties of 4-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?

4-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 496.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108670652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).