(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-phenylpyrrolidine-2,3-dione

C25H23NO5 — CID 108658837

About (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-phenylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108658837) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-phenylpyrrolidine-2,3-dione
• PubChem CID: 108658837
• Molecular Formula: C25H23NO5
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.16
• IUPAC Name: (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-phenylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(C2/C(=C(/O)c3cccc(OC(C)C)c3)C(=O)C(=O)N2c2ccccc2)o1
• InChI: InChI=1S/C25H23NO5/c1-15(2)30-19-11-7-8-17(14-19)23(27)21-22(20-13-12-16(3)31-20)26(25(29)24(21)28)18-9-5-4-6-10-18/h4-15,22,27H,1-3H3/b23-21-
• InChIKey: DQYJVSGDBUSTQD-LNVKXUELSA-N
• XLogP: 5.00
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	5.00
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-(3-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-phenylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-phenylpyrrolidine-2,3-dione (CID 108658837) is (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-phenylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-phenylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-phenylpyrrolidine-2,3-dione is Cc1ccc(C2/C(=C(/O)c3cccc(OC(C)C)c3)C(=O)C(=O)N2c2ccccc2)o1.

What is the InChIKey of (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-phenylpyrrolidine-2,3-dione?

The InChIKey is DQYJVSGDBUSTQD-LNVKXUELSA-N. The full InChI is InChI=1S/C25H23NO5/c1-15(2)30-19-11-7-8-17(14-19)23(27)21-22(20-13-12-16(3)31-20)26(25(29)24(21)28)18-9-5-4-6-10-18/h4-15,22,27H,1-3H3/b23-21-.

What are the key properties of (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-phenylpyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 417.46 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108658837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).