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

C26H21FN2O5 — CID 108616461

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

(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108616461) has the molecular formula C26H21FN2O5 and a molecular weight of 460.46 g/mol. Its IUPAC name is (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108616461
• Molecular Formula: C26H21FN2O5
• Molecular Weight: 460.46 g/mol
• Exact Mass: 460.14
• IUPAC Name: (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(c4ccc(F)cc4)C3c3ccc(O)cc3)cc21
• InChI: InChI=1S/C26H21FN2O5/c1-28-12-13-34-21-11-4-16(14-20(21)28)24(31)22-23(15-2-9-19(30)10-3-15)29(26(33)25(22)32)18-7-5-17(27)6-8-18/h2-11,14,23,30-31H,12-13H2,1H3/b24-22-
• InChIKey: KMOHKXOILIHOSN-GYHWCHFESA-N
• XLogP: 3.99
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.46
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
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-(4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108616461) is (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(c4ccc(F)cc4)C3c3ccc(O)cc3)cc21.

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

The InChIKey is KMOHKXOILIHOSN-GYHWCHFESA-N. The full InChI is InChI=1S/C26H21FN2O5/c1-28-12-13-34-21-11-4-16(14-20(21)28)24(31)22-23(15-2-9-19(30)10-3-15)29(26(33)25(22)32)18-7-5-17(27)6-8-18/h2-11,14,23,30-31H,12-13H2,1H3/b24-22-.

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

(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 460.46 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108616461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).