2-methyl-2-(4-quinoxalin-2-yloxyphenoxy)propanedioic acid

C18H14N2O6 — CID 70469262

IUPAC2-methyl-2-(4-quinoxalin-2-yloxyphenoxy)propanedioic acid
SMILESCC(Oc1ccc(Oc2cnc3ccccc3n2)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C18H14N2O6/c1-18(16(21)22,17(23)24)26-12-8-6-11(7-9-12)25-15-10-19-13-4-2-3-5-14(13)20-15/h2-10H,1H3,(H,21,22)(H,23,24)
InChIKeyMICJUMODZSVQRZ-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.73
Rot. Bonds6

About 2-methyl-2-(4-quinoxalin-2-yloxyphenoxy)propanedioic acid

2-methyl-2-(4-quinoxalin-2-yloxyphenoxy)propanedioic acid (PubChem CID 70469262) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-methyl-2-(4-quinoxalin-2-yloxyphenoxy)propanedioic acid.

Molecular Properties

Compound Name2-methyl-2-(4-quinoxalin-2-yloxyphenoxy)propanedioic acid
PubChem CID70469262
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name2-methyl-2-(4-quinoxalin-2-yloxyphenoxy)propanedioic acid
SMILESCC(Oc1ccc(Oc2cnc3ccccc3n2)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C18H14N2O6/c1-18(16(21)22,17(23)24)26-12-8-6-11(7-9-12)25-15-10-19-13-4-2-3-5-14(13)20-15/h2-10H,1H3,(H,21,22)(H,23,24)
InChIKeyMICJUMODZSVQRZ-UHFFFAOYSA-N
XLogP2.73
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-quinoxalin-2-yloxyphenoxy)propanedioic acid?
The IUPAC name of 2-methyl-2-(4-quinoxalin-2-yloxyphenoxy)propanedioic acid (CID 70469262) is 2-methyl-2-(4-quinoxalin-2-yloxyphenoxy)propanedioic acid.
What is the SMILES notation for 2-methyl-2-(4-quinoxalin-2-yloxyphenoxy)propanedioic acid?
The canonical SMILES for 2-methyl-2-(4-quinoxalin-2-yloxyphenoxy)propanedioic acid is CC(Oc1ccc(Oc2cnc3ccccc3n2)cc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-2-(4-quinoxalin-2-yloxyphenoxy)propanedioic acid?
The InChIKey is MICJUMODZSVQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6/c1-18(16(21)22,17(23)24)26-12-8-6-11(7-9-12)25-15-10-19-13-4-2-3-5-14(13)20-15/h2-10H,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-methyl-2-(4-quinoxalin-2-yloxyphenoxy)propanedioic acid?
2-methyl-2-(4-quinoxalin-2-yloxyphenoxy)propanedioic acid has a molecular weight of 354.32 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-quinoxalin-2-yloxyphenoxy)propanedioic acid is sourced from PubChem (CID 70469262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).