(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

C25H26ClNO5 — CID 108599951

About (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108599951) has the molecular formula C25H26ClNO5 and a molecular weight of 455.94 g/mol. Its IUPAC name is (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108599951
• Molecular Formula: C25H26ClNO5
• Molecular Weight: 455.94 g/mol
• Exact Mass: 455.15
• IUPAC Name: (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
• SMILES: CC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CC(C)O3)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H26ClNO5/c1-14(2)31-11-10-27-22(16-4-7-19(26)8-5-16)21(24(29)25(27)30)23(28)17-6-9-20-18(13-17)12-15(3)32-20/h4-9,13-15,22,28H,10-12H2,1-3H3/b23-21-
• InChIKey: JLVLVGHNJIWPFA-LNVKXUELSA-N
• XLogP: 4.51
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.94
LogP ≤ 5	4.51
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-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108599951) is (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is CC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CC(C)O3)C1c1ccc(Cl)cc1.

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

The InChIKey is JLVLVGHNJIWPFA-LNVKXUELSA-N. The full InChI is InChI=1S/C25H26ClNO5/c1-14(2)31-11-10-27-22(16-4-7-19(26)8-5-16)21(24(29)25(27)30)23(28)17-6-9-20-18(13-17)12-15(3)32-20/h4-9,13-15,22,28H,10-12H2,1-3H3/b23-21-.

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

(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 455.94 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108599951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).