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

C22H13F3N2O6 — CID 175873887

IUPAC2-[2,4-dioxo-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2cc(-c3ccc(Oc4cccc(C(F)(F)F)c4)cc3)cnc2c1=O
InChIInChI=1S/C22H13F3N2O6/c23-22(24,25)14-2-1-3-16(9-14)32-15-6-4-12(5-7-15)13-8-17-19(26-10-13)20(30)27(11-18(28)29)21(31)33-17/h1-10H,11H2,(H,28,29)
InChIKeyURABCYIGPKBXJW-UHFFFAOYSA-N
MW458.35 g/mol
LogP3.91
Rot. Bonds5

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

2-[2,4-dioxo-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid (PubChem CID 175873887) has the molecular formula C22H13F3N2O6 and a molecular weight of 458.35 g/mol. Its IUPAC name is 2-[2,4-dioxo-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2,4-dioxo-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
PubChem CID175873887
Molecular FormulaC22H13F3N2O6
Molecular Weight458.35 g/mol
Exact Mass458.07
IUPAC Name2-[2,4-dioxo-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2cc(-c3ccc(Oc4cccc(C(F)(F)F)c4)cc3)cnc2c1=O
InChIInChI=1S/C22H13F3N2O6/c23-22(24,25)14-2-1-3-16(9-14)32-15-6-4-12(5-7-15)13-8-17-19(26-10-13)20(30)27(11-18(28)29)21(31)33-17/h1-10H,11H2,(H,28,29)
InChIKeyURABCYIGPKBXJW-UHFFFAOYSA-N
XLogP3.91
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
The IUPAC name of 2-[2,4-dioxo-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid (CID 175873887) is 2-[2,4-dioxo-7-[4-[3-(trifluoromethyl)phenoxy]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-(trifluoromethyl)phenoxy]phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
The canonical SMILES for 2-[2,4-dioxo-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid is O=C(O)Cn1c(=O)oc2cc(-c3ccc(Oc4cccc(C(F)(F)F)c4)cc3)cnc2c1=O.
What is the InChIKey of 2-[2,4-dioxo-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
The InChIKey is URABCYIGPKBXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N2O6/c23-22(24,25)14-2-1-3-16(9-14)32-15-6-4-12(5-7-15)13-8-17-19(26-10-13)20(30)27(11-18(28)29)21(31)33-17/h1-10H,11H2,(H,28,29).
What are the key properties of 2-[2,4-dioxo-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
2-[2,4-dioxo-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid has a molecular weight of 458.35 g/mol, XLogP of 3.91, 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-(trifluoromethyl)phenoxy]phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid is sourced from PubChem (CID 175873887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).