(3E)-5-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 71122
• Molecular Formular: C17H14N2O4
• Molecular Mass: 310.30406
• Monoisotopic Mass: 310.09535694
• SMILES: [nH]1c(=O)/c(=C\C(=O)c2ccc(cc2)OC)/[nH]c2c(cccc12)O
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=c\1/[nH]c2c(O)cccc2[nH]c1=O
• InChI: InChI=1S/C17H14N2O4/c1-23-11-7-5-10(6-8-11)15(21)9-13-17(22)19-12-3-2-4-14(20)16(12)18-13/h2-9,18,20H,1H3,(H,19,22)/b13-9+
• InChIKey: UIPTUZJLYJCVIY-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-5-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: (3E)-5-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,4-dihydroquinoxalin-2-one
• Synonyms: 5-Hydroxy-3-[2-(4-methoxy-phenyl)-2-oxo-ethylidene]-3,4-dihydro-1H-quinoxalin-2-one

Database IDs

• PubChem SID: 162103525
• PubChem CID: 71299830

CALCULATED PROPERTIES

• Acid pKa: 9.4862385
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.628744
• LogD (pH = 7.4): 1.6252731
• Log P: 1.6287885
• Molar Refractivity: 89.0454 cm^3
• Polarizability: 31.843735 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false