1-(2-fluoroethyl)-3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2,5-dione

C20H14F2N2O4 — CID 89142442

IUPAC1-(2-fluoroethyl)-3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2,5-dione
SMILESO=C1COc2ccc(C3=C(c4ccc(F)cc4)C(=O)N(CCF)C3=O)cc2N1
InChIInChI=1S/C20H14F2N2O4/c21-7-8-24-19(26)17(11-1-4-13(22)5-2-11)18(20(24)27)12-3-6-15-14(9-12)23-16(25)10-28-15/h1-6,9H,7-8,10H2,(H,23,25)
InChIKeyUYBSWAPZIFDWCM-UHFFFAOYSA-N
MW384.34 g/mol
LogP2.41
Rot. Bonds4

About 1-(2-fluoroethyl)-3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2,5-dione

1-(2-fluoroethyl)-3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2,5-dione (PubChem CID 89142442) has the molecular formula C20H14F2N2O4 and a molecular weight of 384.34 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2,5-dione
PubChem CID89142442
Molecular FormulaC20H14F2N2O4
Molecular Weight384.34 g/mol
Exact Mass384.09
IUPAC Name1-(2-fluoroethyl)-3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2,5-dione
SMILESO=C1COc2ccc(C3=C(c4ccc(F)cc4)C(=O)N(CCF)C3=O)cc2N1
InChIInChI=1S/C20H14F2N2O4/c21-7-8-24-19(26)17(11-1-4-13(22)5-2-11)18(20(24)27)12-3-6-15-14(9-12)23-16(25)10-28-15/h1-6,9H,7-8,10H2,(H,23,25)
InChIKeyUYBSWAPZIFDWCM-UHFFFAOYSA-N
XLogP2.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(2-fluoroethyl)-3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2,5-dione (CID 89142442) is 1-(2-fluoroethyl)-3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-fluoroethyl)-3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-fluoroethyl)-3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2,5-dione is O=C1COc2ccc(C3=C(c4ccc(F)cc4)C(=O)N(CCF)C3=O)cc2N1.
What is the InChIKey of 1-(2-fluoroethyl)-3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2,5-dione?
The InChIKey is UYBSWAPZIFDWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O4/c21-7-8-24-19(26)17(11-1-4-13(22)5-2-11)18(20(24)27)12-3-6-15-14(9-12)23-16(25)10-28-15/h1-6,9H,7-8,10H2,(H,23,25).
What are the key properties of 1-(2-fluoroethyl)-3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2,5-dione?
1-(2-fluoroethyl)-3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2,5-dione has a molecular weight of 384.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2,5-dione is sourced from PubChem (CID 89142442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).