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

C27H23FN2O4 — CID 108644735

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

(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108644735) has the molecular formula C27H23FN2O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108644735
• Molecular Formula: C27H23FN2O4
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.16
• IUPAC Name: (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)N(C)CCO4)C2c2ccccc2F)c1
• InChI: InChI=1S/C27H23FN2O4/c1-16-6-5-7-18(14-16)30-24(19-8-3-4-9-20(19)28)23(26(32)27(30)33)25(31)17-10-11-22-21(15-17)29(2)12-13-34-22/h3-11,14-15,24,31H,12-13H2,1-2H3/b25-23+
• InChIKey: XUYUKYOIJYLZPK-WJTDDFOZSA-N
• XLogP: 4.59
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	4.59
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 (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108644735) is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)N(C)CCO4)C2c2ccccc2F)c1.

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

The InChIKey is XUYUKYOIJYLZPK-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23FN2O4/c1-16-6-5-7-18(14-16)30-24(19-8-3-4-9-20(19)28)23(26(32)27(30)33)25(31)17-10-11-22-21(15-17)29(2)12-13-34-22/h3-11,14-15,24,31H,12-13H2,1-2H3/b25-23+.

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

(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 458.49 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108644735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).