2-[4-[(6-chloro-3-oxo-4H-quinoxalin-2-yl)oxy]phenoxy]propanoic acid

C17H13ClN2O5 — CID 138394752

IUPAC2-[4-[(6-chloro-3-oxo-4H-quinoxalin-2-yl)oxy]phenoxy]propanoic acid
SMILESCC(Oc1ccc(Oc2nc3ccc(Cl)cc3[nH]c2=O)cc1)C(=O)O
InChIInChI=1S/C17H13ClN2O5/c1-9(17(22)23)24-11-3-5-12(6-4-11)25-16-15(21)19-14-8-10(18)2-7-13(14)20-16/h2-9H,1H3,(H,19,21)(H,22,23)
InChIKeyGRVXQVAJWPNYOC-UHFFFAOYSA-N
MW360.75 g/mol
LogP3.22
Rot. Bonds5

About 2-[4-[(6-chloro-3-oxo-4H-quinoxalin-2-yl)oxy]phenoxy]propanoic acid

2-[4-[(6-chloro-3-oxo-4H-quinoxalin-2-yl)oxy]phenoxy]propanoic acid (PubChem CID 138394752) has the molecular formula C17H13ClN2O5 and a molecular weight of 360.75 g/mol. Its IUPAC name is 2-[4-[(6-chloro-3-oxo-4H-quinoxalin-2-yl)oxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(6-chloro-3-oxo-4H-quinoxalin-2-yl)oxy]phenoxy]propanoic acid
PubChem CID138394752
Molecular FormulaC17H13ClN2O5
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Name2-[4-[(6-chloro-3-oxo-4H-quinoxalin-2-yl)oxy]phenoxy]propanoic acid
SMILESCC(Oc1ccc(Oc2nc3ccc(Cl)cc3[nH]c2=O)cc1)C(=O)O
InChIInChI=1S/C17H13ClN2O5/c1-9(17(22)23)24-11-3-5-12(6-4-11)25-16-15(21)19-14-8-10(18)2-7-13(14)20-16/h2-9H,1H3,(H,19,21)(H,22,23)
InChIKeyGRVXQVAJWPNYOC-UHFFFAOYSA-N
XLogP3.22
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-3-oxo-4H-quinoxalin-2-yl)oxy]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(6-chloro-3-oxo-4H-quinoxalin-2-yl)oxy]phenoxy]propanoic acid (CID 138394752) is 2-[4-[(6-chloro-3-oxo-4H-quinoxalin-2-yl)oxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(6-chloro-3-oxo-4H-quinoxalin-2-yl)oxy]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(6-chloro-3-oxo-4H-quinoxalin-2-yl)oxy]phenoxy]propanoic acid is CC(Oc1ccc(Oc2nc3ccc(Cl)cc3[nH]c2=O)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(6-chloro-3-oxo-4H-quinoxalin-2-yl)oxy]phenoxy]propanoic acid?
The InChIKey is GRVXQVAJWPNYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O5/c1-9(17(22)23)24-11-3-5-12(6-4-11)25-16-15(21)19-14-8-10(18)2-7-13(14)20-16/h2-9H,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[4-[(6-chloro-3-oxo-4H-quinoxalin-2-yl)oxy]phenoxy]propanoic acid?
2-[4-[(6-chloro-3-oxo-4H-quinoxalin-2-yl)oxy]phenoxy]propanoic acid has a molecular weight of 360.75 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-3-oxo-4H-quinoxalin-2-yl)oxy]phenoxy]propanoic acid is sourced from PubChem (CID 138394752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).