(4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione

C26H23FN2O5 — CID 108657303

About (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108657303) has the molecular formula C26H23FN2O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108657303
• Molecular Formula: C26H23FN2O5
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.16
• IUPAC Name: (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(CCc4ccc(F)cc4)C3c3ccco3)cc21
• InChI: InChI=1S/C26H23FN2O5/c1-28-12-14-34-20-9-6-17(15-19(20)28)24(30)22-23(21-3-2-13-33-21)29(26(32)25(22)31)11-10-16-4-7-18(27)8-5-16/h2-9,13,15,23,30H,10-12,14H2,1H3/b24-22-
• InChIKey: SCVUZNINOQEXIH-GYHWCHFESA-N
• XLogP: 3.91
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione (CID 108657303) is (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione is CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(CCc4ccc(F)cc4)C3c3ccco3)cc21.

What is the InChIKey of (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is SCVUZNINOQEXIH-GYHWCHFESA-N. The full InChI is InChI=1S/C26H23FN2O5/c1-28-12-14-34-20-9-6-17(15-19(20)28)24(30)22-23(21-3-2-13-33-21)29(26(32)25(22)31)11-10-16-4-7-18(27)8-5-16/h2-9,13,15,23,30H,10-12,14H2,1H3/b24-22-.

What are the key properties of (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione?

(4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 462.48 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108657303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).