(4Z)-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione

C28H21NO5 — CID 108654922

About (4Z)-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione

(4Z)-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108654922) has the molecular formula C28H21NO5 and a molecular weight of 451.48 g/mol. Its IUPAC name is (4Z)-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione
• PubChem CID: 108654922
• Molecular Formula: C28H21NO5
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.14
• IUPAC Name: (4Z)-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(c4cccc5ccccc45)C3c3ccco3)ccc2O1
• InChI: InChI=1S/C28H21NO5/c1-16-14-19-15-18(11-12-22(19)34-16)26(30)24-25(23-10-5-13-33-23)29(28(32)27(24)31)21-9-4-7-17-6-2-3-8-20(17)21/h2-13,15-16,25,30H,14H2,1H3/b26-24-
• InChIKey: ANNLBDOGUZEZJW-LCUIJRPUSA-N
• XLogP: 5.38
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	5.38
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-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108654922) is (4Z)-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(c4cccc5ccccc45)C3c3ccco3)ccc2O1.

What is the InChIKey of (4Z)-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione?

The InChIKey is ANNLBDOGUZEZJW-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H21NO5/c1-16-14-19-15-18(11-12-22(19)34-16)26(30)24-25(23-10-5-13-33-23)29(28(32)27(24)31)21-9-4-7-17-6-2-3-8-20(17)21/h2-13,15-16,25,30H,14H2,1H3/b26-24-.

What are the key properties of (4Z)-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione?

(4Z)-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 451.48 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108654922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).