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

C26H19ClFNO4 — CID 108600122

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

(4Z)-5-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108600122) has the molecular formula C26H19ClFNO4 and a molecular weight of 463.89 g/mol. Its IUPAC name is (4Z)-5-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108600122
• Molecular Formula: C26H19ClFNO4
• Molecular Weight: 463.89 g/mol
• Exact Mass: 463.10
• IUPAC Name: (4Z)-5-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(c4ccc(F)cc4)C3c3ccc(Cl)cc3)ccc2O1
• InChI: InChI=1S/C26H19ClFNO4/c1-14-12-17-13-16(4-11-21(17)33-14)24(30)22-23(15-2-5-18(27)6-3-15)29(26(32)25(22)31)20-9-7-19(28)8-10-20/h2-11,13-14,23,30H,12H2,1H3/b24-22-
• InChIKey: QPOQBLQYJHZNBZ-GYHWCHFESA-N
• XLogP: 5.43
• 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	463.89
LogP ≤ 5	5.43
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)-5-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 108600122) is (4Z)-5-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(c4ccc(F)cc4)C3c3ccc(Cl)cc3)ccc2O1.

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

The InChIKey is QPOQBLQYJHZNBZ-GYHWCHFESA-N. The full InChI is InChI=1S/C26H19ClFNO4/c1-14-12-17-13-16(4-11-21(17)33-14)24(30)22-23(15-2-5-18(27)6-3-15)29(26(32)25(22)31)20-9-7-19(28)8-10-20/h2-11,13-14,23,30H,12H2,1H3/b24-22-.

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

(4Z)-5-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 463.89 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108600122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).