(3Z)-3-(2-oxo-2-phenylethylidene)-1H,2H,3H,4H,5H-chromeno[3,4-b]pyrazine-2,5-dione

• ChemBase ID: 189328
• Molecular Formular: C19H12N2O4
• Molecular Mass: 332.30958
• Monoisotopic Mass: 332.07970687
• SMILES: c12c([nH]c(=O)/c(=C/C(=O)c3ccccc3)/[nH]1)c1c(oc2=O)cccc1
• Canonical SMILES: O=C(c1ccccc1)/C=c/1\[nH]c2c(=O)oc3c(c2[nH]c1=O)cccc3
• InChI: InChI=1S/C19H12N2O4/c22-14(11-6-2-1-3-7-11)10-13-18(23)21-16-12-8-4-5-9-15(12)25-19(24)17(16)20-13/h1-10,20H,(H,21,23)/b13-10-
• InChIKey: YAGIYJACSPKKKT-RAXLEYEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-(2-oxo-2-phenylethylidene)-1H,2H,3H,4H,5H-chromeno[3,4-b]pyrazine-2,5-dione
• IUPAC Traditional name: (3Z)-3-(2-oxo-2-phenylethylidene)-1H,4H-chromeno[3,4-b]pyrazine-2,5-dione

Database IDs

• PubChem SID: 164245238
• PubChem CID: 5367069

CALCULATED PROPERTIES

• Acid pKa: 8.602147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1660403
• LogD (pH = 7.4): 1.1429974
• Log P: 1.1663443
• Molar Refractivity: 92.4282 cm^3
• Polarizability: 34.09426 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds