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

C24H15FN2O4 — CID 24883010

IUPAC3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-phenylpyrrole-2,5-dione
SMILESO=C1COc2ccc(C3=C(c4ccc(F)cc4)C(=O)N(c4ccccc4)C3=O)cc2N1
InChIInChI=1S/C24H15FN2O4/c25-16-9-6-14(7-10-16)21-22(15-8-11-19-18(12-15)26-20(28)13-31-19)24(30)27(23(21)29)17-4-2-1-3-5-17/h1-12H,13H2,(H,26,28)
InChIKeyNNYPYFHRKVUYPQ-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.64
Rot. Bonds3

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

3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-phenylpyrrole-2,5-dione (PubChem CID 24883010) has the molecular formula C24H15FN2O4 and a molecular weight of 414.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-phenylpyrrole-2,5-dione
PubChem CID24883010
Molecular FormulaC24H15FN2O4
Molecular Weight414.39 g/mol
Exact Mass414.10
IUPAC Name3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-phenylpyrrole-2,5-dione
SMILESO=C1COc2ccc(C3=C(c4ccc(F)cc4)C(=O)N(c4ccccc4)C3=O)cc2N1
InChIInChI=1S/C24H15FN2O4/c25-16-9-6-14(7-10-16)21-22(15-8-11-19-18(12-15)26-20(28)13-31-19)24(30)27(23(21)29)17-4-2-1-3-5-17/h1-12H,13H2,(H,26,28)
InChIKeyNNYPYFHRKVUYPQ-UHFFFAOYSA-N
XLogP3.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.64
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 3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-phenylpyrrole-2,5-dione (CID 24883010) is 3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-phenylpyrrole-2,5-dione is O=C1COc2ccc(C3=C(c4ccc(F)cc4)C(=O)N(c4ccccc4)C3=O)cc2N1.
What is the InChIKey of 3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-phenylpyrrole-2,5-dione?
The InChIKey is NNYPYFHRKVUYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN2O4/c25-16-9-6-14(7-10-16)21-22(15-8-11-19-18(12-15)26-20(28)13-31-19)24(30)27(23(21)29)17-4-2-1-3-5-17/h1-12H,13H2,(H,26,28).
What are the key properties of 3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-phenylpyrrole-2,5-dione?
3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-phenylpyrrole-2,5-dione has a molecular weight of 414.39 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 24883010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).