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

C25H16Cl2FNO4 — CID 108678820

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

(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (PubChem CID 108678820) has the molecular formula C25H16Cl2FNO4 and a molecular weight of 484.31 g/mol. Its IUPAC name is (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108678820
• Molecular Formula: C25H16Cl2FNO4
• Molecular Weight: 484.31 g/mol
• Exact Mass: 483.04
• IUPAC Name: (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2ccc(F)c(Cl)c2)C(c2ccc(Cl)cc2)/C1=C(/O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H16Cl2FNO4/c26-16-4-1-13(2-5-16)22-21(23(30)15-3-8-20-14(11-15)9-10-33-20)24(31)25(32)29(22)17-6-7-19(28)18(27)12-17/h1-8,11-12,22,30H,9-10H2/b23-21-
• InChIKey: RAHJTEDCBHGKIL-LNVKXUELSA-N
• XLogP: 5.69
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.31
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (CID 108678820) is (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)c(Cl)c2)C(c2ccc(Cl)cc2)/C1=C(/O)c1ccc2c(c1)CCO2.

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

The InChIKey is RAHJTEDCBHGKIL-LNVKXUELSA-N. The full InChI is InChI=1S/C25H16Cl2FNO4/c26-16-4-1-13(2-5-16)22-21(23(30)15-3-8-20-14(11-15)9-10-33-20)24(31)25(32)29(22)17-6-7-19(28)18(27)12-17/h1-8,11-12,22,30H,9-10H2/b23-21-.

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

(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]pyrrolidine-2,3-dione has a molecular weight of 484.31 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108678820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).