2-[2,4-dioxo-7-[4-(3,4,5-trifluorophenoxy)phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid

C21H11F3N2O6 — CID 168866295

IUPAC2-[2,4-dioxo-7-[4-(3,4,5-trifluorophenoxy)phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2cc(-c3ccc(Oc4cc(F)c(F)c(F)c4)cc3)cnc2c1=O
InChIInChI=1S/C21H11F3N2O6/c22-14-6-13(7-15(23)18(14)24)31-12-3-1-10(2-4-12)11-5-16-19(25-8-11)20(29)26(9-17(27)28)21(30)32-16/h1-8H,9H2,(H,27,28)
InChIKeyZFFICQWVIUOSNN-UHFFFAOYSA-N
MW444.32 g/mol
LogP3.31
Rot. Bonds5

About 2-[2,4-dioxo-7-[4-(3,4,5-trifluorophenoxy)phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid

2-[2,4-dioxo-7-[4-(3,4,5-trifluorophenoxy)phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid (PubChem CID 168866295) has the molecular formula C21H11F3N2O6 and a molecular weight of 444.32 g/mol. Its IUPAC name is 2-[2,4-dioxo-7-[4-(3,4,5-trifluorophenoxy)phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2,4-dioxo-7-[4-(3,4,5-trifluorophenoxy)phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
PubChem CID168866295
Molecular FormulaC21H11F3N2O6
Molecular Weight444.32 g/mol
Exact Mass444.06
IUPAC Name2-[2,4-dioxo-7-[4-(3,4,5-trifluorophenoxy)phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2cc(-c3ccc(Oc4cc(F)c(F)c(F)c4)cc3)cnc2c1=O
InChIInChI=1S/C21H11F3N2O6/c22-14-6-13(7-15(23)18(14)24)31-12-3-1-10(2-4-12)11-5-16-19(25-8-11)20(29)26(9-17(27)28)21(30)32-16/h1-8H,9H2,(H,27,28)
InChIKeyZFFICQWVIUOSNN-UHFFFAOYSA-N
XLogP3.31
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[2,4-dioxo-7-[4-(3,4,5-trifluorophenoxy)phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-7-[4-(3,4,5-trifluorophenoxy)phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
The IUPAC name of 2-[2,4-dioxo-7-[4-(3,4,5-trifluorophenoxy)phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid (CID 168866295) is 2-[2,4-dioxo-7-[4-(3,4,5-trifluorophenoxy)phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid.
What is the SMILES notation for 2-[2,4-dioxo-7-[4-(3,4,5-trifluorophenoxy)phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
The canonical SMILES for 2-[2,4-dioxo-7-[4-(3,4,5-trifluorophenoxy)phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid is O=C(O)Cn1c(=O)oc2cc(-c3ccc(Oc4cc(F)c(F)c(F)c4)cc3)cnc2c1=O.
What is the InChIKey of 2-[2,4-dioxo-7-[4-(3,4,5-trifluorophenoxy)phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
The InChIKey is ZFFICQWVIUOSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3N2O6/c22-14-6-13(7-15(23)18(14)24)31-12-3-1-10(2-4-12)11-5-16-19(25-8-11)20(29)26(9-17(27)28)21(30)32-16/h1-8H,9H2,(H,27,28).
What are the key properties of 2-[2,4-dioxo-7-[4-(3,4,5-trifluorophenoxy)phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
2-[2,4-dioxo-7-[4-(3,4,5-trifluorophenoxy)phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid has a molecular weight of 444.32 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-7-[4-(3,4,5-trifluorophenoxy)phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid is sourced from PubChem (CID 168866295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).