2-[7-[4-(3,5-difluorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid

C21H12F2N2O6 — CID 175873862

IUPAC2-[7-[4-(3,5-difluorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2cc(-c3ccc(Oc4cc(F)cc(F)c4)cc3)cnc2c1=O
InChIInChI=1S/C21H12F2N2O6/c22-13-6-14(23)8-16(7-13)30-15-3-1-11(2-4-15)12-5-17-19(24-9-12)20(28)25(10-18(26)27)21(29)31-17/h1-9H,10H2,(H,26,27)
InChIKeyUJTXLXOOJYSUQB-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.17
Rot. Bonds5

About 2-[7-[4-(3,5-difluorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid

2-[7-[4-(3,5-difluorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid (PubChem CID 175873862) has the molecular formula C21H12F2N2O6 and a molecular weight of 426.33 g/mol. Its IUPAC name is 2-[7-[4-(3,5-difluorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[4-(3,5-difluorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
PubChem CID175873862
Molecular FormulaC21H12F2N2O6
Molecular Weight426.33 g/mol
Exact Mass426.07
IUPAC Name2-[7-[4-(3,5-difluorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2cc(-c3ccc(Oc4cc(F)cc(F)c4)cc3)cnc2c1=O
InChIInChI=1S/C21H12F2N2O6/c22-13-6-14(23)8-16(7-13)30-15-3-1-11(2-4-15)12-5-17-19(24-9-12)20(28)25(10-18(26)27)21(29)31-17/h1-9H,10H2,(H,26,27)
InChIKeyUJTXLXOOJYSUQB-UHFFFAOYSA-N
XLogP3.17
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(3,5-difluorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
The IUPAC name of 2-[7-[4-(3,5-difluorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid (CID 175873862) is 2-[7-[4-(3,5-difluorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[4-(3,5-difluorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
The canonical SMILES for 2-[7-[4-(3,5-difluorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid is O=C(O)Cn1c(=O)oc2cc(-c3ccc(Oc4cc(F)cc(F)c4)cc3)cnc2c1=O.
What is the InChIKey of 2-[7-[4-(3,5-difluorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
The InChIKey is UJTXLXOOJYSUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2N2O6/c22-13-6-14(23)8-16(7-13)30-15-3-1-11(2-4-15)12-5-17-19(24-9-12)20(28)25(10-18(26)27)21(29)31-17/h1-9H,10H2,(H,26,27).
What are the key properties of 2-[7-[4-(3,5-difluorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
2-[7-[4-(3,5-difluorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid has a molecular weight of 426.33 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(3,5-difluorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid is sourced from PubChem (CID 175873862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).