2-[2-oxo-3-(2-phenylethyl)quinoxalin-1-yl]acetic acid

C18H16N2O3 — CID 90676004

IUPAC2-[2-oxo-3-(2-phenylethyl)quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(CCc2ccccc2)nc2ccccc21
InChIInChI=1S/C18H16N2O3/c21-17(22)12-20-16-9-5-4-8-14(16)19-15(18(20)23)11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,22)
InChIKeyKKYSRYOXKJEAHG-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.27
Rot. Bonds5

About 2-[2-oxo-3-(2-phenylethyl)quinoxalin-1-yl]acetic acid

2-[2-oxo-3-(2-phenylethyl)quinoxalin-1-yl]acetic acid (PubChem CID 90676004) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[2-oxo-3-(2-phenylethyl)quinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-3-(2-phenylethyl)quinoxalin-1-yl]acetic acid
PubChem CID90676004
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name2-[2-oxo-3-(2-phenylethyl)quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(CCc2ccccc2)nc2ccccc21
InChIInChI=1S/C18H16N2O3/c21-17(22)12-20-16-9-5-4-8-14(16)19-15(18(20)23)11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,22)
InChIKeyKKYSRYOXKJEAHG-UHFFFAOYSA-N
XLogP2.27
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-(2-phenylethyl)quinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[2-oxo-3-(2-phenylethyl)quinoxalin-1-yl]acetic acid (CID 90676004) is 2-[2-oxo-3-(2-phenylethyl)quinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-3-(2-phenylethyl)quinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-3-(2-phenylethyl)quinoxalin-1-yl]acetic acid is O=C(O)Cn1c(=O)c(CCc2ccccc2)nc2ccccc21.
What is the InChIKey of 2-[2-oxo-3-(2-phenylethyl)quinoxalin-1-yl]acetic acid?
The InChIKey is KKYSRYOXKJEAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-17(22)12-20-16-9-5-4-8-14(16)19-15(18(20)23)11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,22).
What are the key properties of 2-[2-oxo-3-(2-phenylethyl)quinoxalin-1-yl]acetic acid?
2-[2-oxo-3-(2-phenylethyl)quinoxalin-1-yl]acetic acid has a molecular weight of 308.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-(2-phenylethyl)quinoxalin-1-yl]acetic acid is sourced from PubChem (CID 90676004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).