(3E)-6,7-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 71120
• Molecular Formular: C17H12Cl2N2O3
• Molecular Mass: 363.19478
• Monoisotopic Mass: 362.02249761
• SMILES: [nH]1c(=O)/c(=C\C(=O)c2ccc(cc2)OC)/[nH]c2cc(c(cc12)Cl)Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=c\1/[nH]c2cc(Cl)c(cc2[nH]c1=O)Cl
• InChI: InChI=1S/C17H12Cl2N2O3/c1-24-10-4-2-9(3-5-10)16(22)8-15-17(23)21-14-7-12(19)11(18)6-13(14)20-15/h2-8,20H,1H3,(H,21,23)/b15-8+
• InChIKey: VMYHYNQPZBGOLP-OVCLIPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-6,7-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: (3E)-6,7-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,4-dihydroquinoxalin-2-one
• Synonyms: 6,7-Dichloro-3-[2-(4-methoxy-phenyl)-2-oxo-ethylidene]-3,4-dihydro-1H-quinoxalin-2-one

Database IDs

• PubChem SID: 162103524
• PubChem CID: 71299829

CALCULATED PROPERTIES

• Acid pKa: 10.7023325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1404405
• LogD (pH = 7.4): 3.1402376
• Log P: 3.140443
• Molar Refractivity: 96.6741 cm^3
• Polarizability: 35.04546 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false