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

C21H13ClN2O6 — CID 175873860

IUPAC2-[7-[4-(4-chlorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2cc(-c3ccc(Oc4ccc(Cl)cc4)cc3)cnc2c1=O
InChIInChI=1S/C21H13ClN2O6/c22-14-3-7-16(8-4-14)29-15-5-1-12(2-6-15)13-9-17-19(23-10-13)20(27)24(11-18(25)26)21(28)30-17/h1-10H,11H2,(H,25,26)
InChIKeyYHUWLTZKJZXGIT-UHFFFAOYSA-N
MW424.80 g/mol
LogP3.55
Rot. Bonds5

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

2-[7-[4-(4-chlorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid (PubChem CID 175873860) has the molecular formula C21H13ClN2O6 and a molecular weight of 424.80 g/mol. Its IUPAC name is 2-[7-[4-(4-chlorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[4-(4-chlorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
PubChem CID175873860
Molecular FormulaC21H13ClN2O6
Molecular Weight424.80 g/mol
Exact Mass424.05
IUPAC Name2-[7-[4-(4-chlorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2cc(-c3ccc(Oc4ccc(Cl)cc4)cc3)cnc2c1=O
InChIInChI=1S/C21H13ClN2O6/c22-14-3-7-16(8-4-14)29-15-5-1-12(2-6-15)13-9-17-19(23-10-13)20(27)24(11-18(25)26)21(28)30-17/h1-10H,11H2,(H,25,26)
InChIKeyYHUWLTZKJZXGIT-UHFFFAOYSA-N
XLogP3.55
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.80
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[7-[4-(4-chlorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid with MolForge

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Related Compounds

3-{[7-(4-Chloro-3-fluoro-phenoxy)-4-hydroxy-isoquinoline-3-carbonyl]amino}-2,2-dimethyl-propionic acid
CID 89812897
Methyl 2-[[5-(3-chlorophenyl)-3-methoxypyridine-2-carbonyl]amino]acetate
CID 167140271
2-[[7-(3-Chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11269324
2-[[6-(3-Chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 57423252
3-{[7-(4-Chloro-3-fluoro-phenoxy)-4-hydroxy-isoquinoline-3-carbonyl]-amino}-2,2-dimethyl-propionic acid tert-butyl ester
CID 89813087
[(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
CID 134294127
2-[2,4-Dioxo-7-[4-(3,4,5-trifluorophenoxy)phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
CID 168866295
2-[7-[4-(4-Fluorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
CID 175873844
2-[2,4-Dioxo-7-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
CID 175873850
2-[7-[4-(3,5-Difluorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
CID 175873862
2-[2,4-Dioxo-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
CID 175873887
2-[7-(3-Fluoro-4-phenoxyphenyl)-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
CID 175873957

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(4-chlorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
The IUPAC name of 2-[7-[4-(4-chlorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid (CID 175873860) is 2-[7-[4-(4-chlorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[4-(4-chlorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
The canonical SMILES for 2-[7-[4-(4-chlorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid is O=C(O)Cn1c(=O)oc2cc(-c3ccc(Oc4ccc(Cl)cc4)cc3)cnc2c1=O.
What is the InChIKey of 2-[7-[4-(4-chlorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
The InChIKey is YHUWLTZKJZXGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O6/c22-14-3-7-16(8-4-14)29-15-5-1-12(2-6-15)13-9-17-19(23-10-13)20(27)24(11-18(25)26)21(28)30-17/h1-10H,11H2,(H,25,26).
What are the key properties of 2-[7-[4-(4-chlorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
2-[7-[4-(4-chlorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid has a molecular weight of 424.80 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(4-chlorophenoxy)phenyl]-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid is sourced from PubChem (CID 175873860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).